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The text file is also avilable here
generalized constants for angle 1 2 4 22 (type 59 31 35 20) are used
0.000 0.000 0.000
atom # 1 mmtype 59 charge: -0.183
atom # 2 mmtype 31 charge: 0.715
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 59 charge: -0.183
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 5 charge: 0.038
atom # 22 mmtype 20 charge: -0.100
atom # 23 mmtype 20 charge: -0.100
atom # 24 mmtype 20 charge: -0.100
atom # 25 mmtype 20 charge: -0.100
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
MMX Energy 5.80
STR 1.82 BND 6.69
S-B -0.23 TOR -11.37
VDW 1.00 DIP/CHRG 7.89
Dipole Moment 1.40
Heat of Formation 0.000 kcal/mole;
Strain Energy 0.000
start 1
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 5.8020 kcal/mol * * * * *
Accumulated movement is 0.0007 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 16- 5 does not have programmed enthalpy increments.
11 C-C SP3-SP3 -0.004 -0.044 -180.400
31 C-H ALIPHATIC -3.205 -99.355 399.900
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -118.145 s = 219.000
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -109.943
Strain Energy (energy+environment corrs.)= -2.178
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 5.80
STR 1.82 BND 6.69
S-B -0.23 TOR -11.37
VDW 1.00 DIP/CHRG 7.89
Dipole Moment 1.39
Incomplete heat of formation -109.943 kcal/mole
end 1
generalized constants for angle 1 2 4 22 (type 54 31 35 20) are used
0.000 0.000 0.000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.661
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 54 charge: -0.156
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 5 charge: 0.038
atom # 22 mmtype 20 charge: -0.100
atom # 23 mmtype 20 charge: -0.100
atom # 24 mmtype 20 charge: -0.100
atom # 25 mmtype 20 charge: -0.100
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
MMX Energy 26.25
STR 2.27 BND 7.76
S-B -0.79 TOR 10.63
VDW -0.40 DIP/CHRG 6.78
Dipole Moment 1.35
Heat of Formation -109.943 kcal/mole;
Strain Energy -2.178
start 2
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 26.2482 kcal/mol * * * * *
Accumulated movement is 0.0006 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 16- 5 does not have programmed enthalpy increments.
11 C-C SP3-SP3 -0.004 -0.044 -180.400
31 C-H ALIPHATIC -3.205 -99.355 399.900
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -118.145 s = 219.000
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -89.497
Strain Energy (energy+environment corrs.)= 18.268
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 26.25
STR 2.27 BND 7.76
S-B -0.79 TOR 10.63
VDW -0.40 DIP/CHRG 6.78
Dipole Moment 1.35
Incomplete heat of formation -89.497 kcal/mole
end 2
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 14 0.000 2.700 0.000
5 2 31 14 0.000 5.400 0.000
1 2 31 60 0.000 3.930 0.000
5 2 31 60 0.000 1.970 0.000
2 2 31 60 0.000 5.380 0.000
60 31 35 1 0.000 -1.000 0.000
60 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 4 22 (type 60 31 35 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
31 - 60 3.000 2.7000 0.0000
atom # 1 mmtype 60 charge: 0.200
atom # 2 mmtype 31 charge: 0.656
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 60 charge: 0.200
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 5 charge: 0.038
atom # 22 mmtype 20 charge: -0.100
atom # 23 mmtype 20 charge: -0.100
atom # 24 mmtype 20 charge: -0.100
atom # 25 mmtype 20 charge: -0.100
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
60 2.320 0.4240 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 60 0.350 95.000 0
14 31 60 0.250 90.000 0
60 31 60 0.450 178.000 0
35 31 60 0.210 89.000 0
58 31 60 0.400 177.000 0
MMX Energy 17.30
STR 1.89 BND 6.69
S-B -0.31 TOR 8.21
VDW 4.16 DIP/CHRG -3.34
Dipole Moment 0.92
Heat of Formation -89.497 kcal/mole;
Strain Energy 18.268
start 3
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 17.2743 kcal/mol * * * * *
Accumulated movement is 0.0043 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 16- 5 does not have programmed enthalpy increments.
11 C-C SP3-SP3 -0.004 -0.044 -180.400
31 C-H ALIPHATIC -3.205 -99.355 399.900
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -118.145 s = 219.000
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -98.471
Strain Energy (energy+environment corrs.)= 9.294
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 17.27
STR 1.87 BND 6.70
S-B -0.29 TOR 8.22
VDW 4.12 DIP/CHRG -3.35
Dipole Moment 0.90
Incomplete heat of formation -98.471 kcal/mole
end 3
generalized constants for angle 1 2 4 18 (type 59 31 35 20) are used
0.000 0.000 0.000
atom # 1 mmtype 59 charge: -0.183
atom # 2 mmtype 31 charge: 0.715
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 59 charge: -0.183
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.107
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.000
atom # 17 mmtype 5 charge: 0.038
atom # 18 mmtype 20 charge: -0.100
atom # 19 mmtype 20 charge: -0.100
atom # 20 mmtype 20 charge: -0.100
atom # 21 mmtype 20 charge: -0.100
atom # 22 mmtype 5 charge: 0.000
atom # 23 mmtype 5 charge: 0.000
atom # 24 mmtype 5 charge: 0.000
atom # 25 mmtype 5 charge: 0.000
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
MMX Energy 5.19
STR 1.25 BND 7.68
S-B -0.39 TOR -11.62
VDW 0.37 DIP/CHRG 7.91
Dipole Moment 1.34
Heat of Formation -98.471 kcal/mole;
Strain Energy 9.294
start 4
0 * * * * * Energy is minimized within 0.0066 kcal * * * * *
* * * * * MM2 energy is 5.1915 kcal/mol * * * * *
Accumulated movement is 0.0010 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 13- 5 does not have programmed enthalpy increments.
7 C-C SP3-SP3 -0.004 -0.028 -114.800
23 C-H ALIPHATIC -3.205 -73.715 296.700
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
1 NEO (ALKANE) -0.707 -0.707
7 C(SP3)-METHYL -1.510 -10.570
---------------- ---------------
be = -88.055 s = 181.400
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -80.463
Strain Energy (energy+environment corrs.)= -0.148
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 5.19
STR 1.25 BND 7.67
S-B -0.39 TOR -11.61
VDW 0.37 DIP/CHRG 7.91
Dipole Moment 1.34
Incomplete heat of formation -80.463 kcal/mole
end 4
generalized constants for angle 1 2 4 18 (type 54 31 35 20) are used
0.000 0.000 0.000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.661
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 54 charge: -0.156
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.107
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.000
atom # 17 mmtype 5 charge: 0.038
atom # 18 mmtype 20 charge: -0.100
atom # 19 mmtype 20 charge: -0.100
atom # 20 mmtype 20 charge: -0.100
atom # 21 mmtype 20 charge: -0.100
atom # 22 mmtype 5 charge: 0.000
atom # 23 mmtype 5 charge: 0.000
atom # 24 mmtype 5 charge: 0.000
atom # 25 mmtype 5 charge: 0.000
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
MMX Energy 26.05
STR 1.67 BND 8.71
S-B -0.87 TOR 10.37
VDW -0.63 DIP/CHRG 6.79
Dipole Moment 1.29
Heat of Formation -80.463 kcal/mole;
Strain Energy -0.148
start 5
0 * * * * * Energy is minimized within 0.0066 kcal * * * * *
* * * * * MM2 energy is 26.0516 kcal/mol * * * * *
Accumulated movement is 0.0005 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 13- 5 does not have programmed enthalpy increments.
7 C-C SP3-SP3 -0.004 -0.028 -114.800
23 C-H ALIPHATIC -3.205 -73.715 296.700
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
1 NEO (ALKANE) -0.707 -0.707
7 C(SP3)-METHYL -1.510 -10.570
---------------- ---------------
be = -88.055 s = 181.400
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -59.603
Strain Energy (energy+environment corrs.)= 20.712
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 26.05
STR 1.67 BND 8.71
S-B -0.87 TOR 10.38
VDW -0.63 DIP/CHRG 6.79
Dipole Moment 1.29
Incomplete heat of formation -59.603 kcal/mole
end 5
generalized constants for angle 1 2 4 27 (type 54 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 31 (type 54 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.648
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 58 charge: -0.050
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 1 charge: 0.107
atom # 22 mmtype 1 charge: 0.000
atom # 23 mmtype 1 charge: 0.000
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 5 charge: 0.038
atom # 27 mmtype 20 charge: -0.100
atom # 28 mmtype 20 charge: -0.100
atom # 29 mmtype 20 charge: -0.100
atom # 30 mmtype 20 charge: -0.100
atom # 31 mmtype 20 charge: -0.100
atom # 32 mmtype 20 charge: -0.100
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
atom # 57 mmtype 5 charge: 0.000
atom # 58 mmtype 5 charge: 0.000
atom # 59 mmtype 5 charge: 0.000
atom # 60 mmtype 5 charge: 0.000
atom # 61 mmtype 5 charge: 0.000
atom # 62 mmtype 5 charge: 0.000
atom # 63 mmtype 5 charge: 0.000
atom # 64 mmtype 5 charge: 0.000
atom # 65 mmtype 5 charge: 0.000
atom # 66 mmtype 5 charge: 0.000
atom # 67 mmtype 5 charge: 0.000
atom # 68 mmtype 5 charge: 0.000
atom # 69 mmtype 5 charge: 0.000
atom # 70 mmtype 5 charge: 0.000
atom # 71 mmtype 5 charge: 0.000
atom # 72 mmtype 5 charge: 0.000
atom # 73 mmtype 5 charge: 0.000
atom # 74 mmtype 5 charge: 0.000
MMX Energy 33.21
STR 2.91 BND 8.69
S-B -0.95 TOR 14.11
VDW -1.76 DIP/CHRG 10.21
Dipole Moment 1.31
Heat of Formation -59.603 kcal/mole;
Strain Energy 20.712
start 6
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 33.2021 kcal/mol * * * * *
Accumulated movement is 0.0007 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 16- 5 does not have programmed enthalpy increments.
* * * * * error - bond 21- 6 does not have programmed enthalpy increments.
15 C-C SP3-SP3 -0.004 -0.060 -246.000
42 C-H ALIPHATIC -3.205 -134.610 541.800
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
4 NEO (ALKANE) -0.707 -2.828
12 C(SP3)-METHYL -1.510 -18.120
---------------- ---------------
be = -158.653 s = 295.300
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -123.051
Strain Energy (energy+environment corrs.)= 22.342
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 33.20
STR 2.91 BND 8.69
S-B -0.95 TOR 14.11
VDW -1.76 DIP/CHRG 10.21
Dipole Moment 1.31
Incomplete heat of formation -123.051 kcal/mole
end 6
generalized constants for angle 1 2 4 34 (type 58 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 38 (type 58 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 58 charge: -0.050
atom # 2 mmtype 31 charge: 0.635
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 58 charge: -0.050
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 1 charge: 0.107
atom # 22 mmtype 1 charge: 0.000
atom # 23 mmtype 1 charge: 0.000
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 1 charge: 0.107
atom # 27 mmtype 1 charge: 0.000
atom # 28 mmtype 1 charge: 0.000
atom # 29 mmtype 1 charge: 0.000
atom # 30 mmtype 1 charge: 0.000
atom # 31 mmtype 20 charge: -0.100
atom # 32 mmtype 20 charge: -0.100
atom # 33 mmtype 5 charge: 0.038
atom # 34 mmtype 20 charge: -0.100
atom # 35 mmtype 20 charge: -0.100
atom # 36 mmtype 20 charge: -0.100
atom # 37 mmtype 20 charge: -0.100
atom # 38 mmtype 20 charge: -0.100
atom # 39 mmtype 20 charge: -0.100
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
atom # 57 mmtype 5 charge: 0.000
atom # 58 mmtype 5 charge: 0.000
atom # 59 mmtype 5 charge: 0.000
atom # 60 mmtype 5 charge: 0.000
atom # 61 mmtype 5 charge: 0.000
atom # 62 mmtype 5 charge: 0.000
atom # 63 mmtype 5 charge: 0.000
atom # 64 mmtype 5 charge: 0.000
atom # 65 mmtype 5 charge: 0.000
atom # 66 mmtype 5 charge: 0.000
atom # 67 mmtype 5 charge: 0.000
atom # 68 mmtype 5 charge: 0.000
atom # 69 mmtype 5 charge: 0.000
atom # 70 mmtype 5 charge: 0.000
atom # 71 mmtype 5 charge: 0.000
atom # 72 mmtype 5 charge: 0.000
atom # 73 mmtype 5 charge: 0.000
atom # 74 mmtype 5 charge: 0.000
atom # 75 mmtype 5 charge: 0.000
atom # 76 mmtype 5 charge: 0.000
atom # 77 mmtype 5 charge: 0.000
atom # 78 mmtype 5 charge: 0.000
atom # 79 mmtype 5 charge: 0.000
atom # 80 mmtype 5 charge: 0.000
atom # 81 mmtype 5 charge: 0.000
atom # 82 mmtype 5 charge: 0.000
atom # 83 mmtype 5 charge: 0.000
atom # 84 mmtype 5 charge: 0.000
atom # 85 mmtype 5 charge: 0.000
atom # 86 mmtype 5 charge: 0.000
atom # 87 mmtype 5 charge: 0.000
atom # 88 mmtype 5 charge: 0.000
atom # 89 mmtype 5 charge: 0.000
atom # 90 mmtype 5 charge: 0.000
atom # 91 mmtype 5 charge: 0.000
atom # 92 mmtype 5 charge: 0.000
MMX Energy 41.01
STR 3.13 BND 9.82
S-B -0.58 TOR 17.52
VDW -2.21 DIP/CHRG 13.34
Dipole Moment 0.27
Heat of Formation -123.051 kcal/mole;
Strain Energy 22.342
start 7
0 * * * * * Energy is minimized within 0.0138 kcal * * * * *
* * * * * MM2 energy is 41.0075 kcal/mol * * * * *
Accumulated movement is 0.0010 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 16- 5 does not have programmed enthalpy increments.
* * * * * error - bond 21- 6 does not have programmed enthalpy increments.
* * * * * error - bond 26- 1 does not have programmed enthalpy increments.
19 C-C SP3-SP3 -0.004 -0.076 -311.600
53 C-H ALIPHATIC -3.205 -169.865 683.700
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
5 NEO (ALKANE) -0.707 -3.535
15 C(SP3)-METHYL -1.510 -22.650
---------------- ---------------
be = -199.161 s = 371.600
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -155.753
Strain Energy (energy+environment corrs.)= 27.268
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 41.01
STR 3.13 BND 9.83
S-B -0.58 TOR 17.52
VDW -2.22 DIP/CHRG 13.33
Dipole Moment 0.27
Incomplete heat of formation -155.753 kcal/mole
end 7
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
2 2 2 19 0.000 15.000 0.000
2 2 19 2 0.100 0.000 0.500
2 2 19 35 0.100 0.000 0.500
2 31 35 20 0.000 0.000 0.000
54 31 35 20 0.000 0.000 0.000
2 31 58 20 0.000 0.000 0.000
11 1 18 58 0.000 0.000 1.000
11 1 18 7 0.000 0.000 1.000
1 18 7 20 0.000 0.000 0.000
58 18 7 20 0.000 0.000 0.000
7 18 7 20 0.000 0.000 0.000
1 18 58 31 0.000 0.000 2.000
7 18 58 31 0.000 0.000 2.000
2 19 35 31 0.000 0.000 0.200
2 31 35 19 0.000 5.000 0.000
35 31 35 19 0.000 0.500 0.000
54 31 35 19 0.000 -1.000 0.000
59 31 35 19 0.000 -1.000 0.000
61 31 35 19 0.000 -1.000 0.000
2 31 58 18 0.000 3.000 0.000
35 31 58 18 0.500 -1.000 0.500
54 31 58 18 0.000 1.000 0.000
58 31 58 18 0.000 0.500 0.000
59 31 58 18 0.000 0.500 0.000
61 31 58 18 0.000 0.500 0.000
2 19 35 20 0.000 0.000 0.000
0 31 35 20 0.000 0.000 0.000
0 31 58 20 0.000 0.000 0.000
generalized constants for angle 21 20 24 60 (type 1 18 58 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
18 - 58 7.000 1.5700 0.0000
19 - 35 5.500 1.6300 0.0000
atom # 1 mmtype 31 charge: 0.648
atom # 2 mmtype 2 charge: -0.101
atom # 3 mmtype 35 charge: -0.250
atom # 4 mmtype 35 charge: -0.250
atom # 5 mmtype 54 charge: -0.156
atom # 6 mmtype 1 charge: 0.000
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.107
atom # 11 mmtype 1 charge: 0.000
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.107
atom # 16 mmtype 1 charge: 0.000
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 18 charge: 0.488
atom # 21 mmtype 1 charge: 0.972
atom # 22 mmtype 11 charge: -0.277
atom # 23 mmtype 11 charge: -0.277
atom # 24 mmtype 58 charge: 0.191
atom # 25 mmtype 7 charge: -0.277
atom # 26 mmtype 7 charge: -0.277
atom # 27 mmtype 11 charge: -0.277
atom # 28 mmtype 5 charge: 0.038
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
atom # 57 mmtype 5 charge: 0.000
atom # 58 mmtype 5 charge: 0.000
atom # 59 mmtype 5 charge: 0.000
atom # 60 mmtype 20 charge: -0.100
atom # 61 mmtype 20 charge: -0.100
atom # 62 mmtype 20 charge: -0.052
atom # 63 mmtype 20 charge: -0.052
atom # 64 mmtype 20 charge: -0.052
atom # 65 mmtype 20 charge: -0.052
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 2.320 0.4240 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
19 35 20 0.100 105.160 0
19 35 31 0.410 147.750 0
18 58 20 0.100 105.160 0
18 58 31 0.410 147.750 0
18 1 11 0.650 109.500 0
18 7 20 0.500 120.000 0
20 7 20 0.500 120.000 0
1 18 58 0.450 109.000 0
7 18 58 0.450 117.000 0
2 19 2 0.600 109.500 0
2 19 35 0.400 110.200 0
MMX Energy 13.97
STR 1.76 BND 7.09
S-B -0.47 TOR 14.30
VDW -7.30 DIP/CHRG -1.41
Dipole Moment 2.36
Heat of Formation -155.753 kcal/mole;
Strain Energy 27.268
start 8
0 * * * * * Energy is minimized within 0.0098 kcal * * * * *
* * * * * MM2 energy is 13.9657 kcal/mol * * * * *
Accumulated movement is 0.0013 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 1 does not have programmed enthalpy increments.
* * * * * error - bond 4- 1 does not have programmed enthalpy increments.
* * * * * error - bond 5- 1 does not have programmed enthalpy increments.
* * * * * error - bond 10- 3 does not have programmed enthalpy increments.
* * * * * error - bond 15- 4 does not have programmed enthalpy increments.
* * * * * error - bond 21- 20 does not have programmed enthalpy increments.
* * * * * error - bond 24- 20 does not have programmed enthalpy increments.
* * * * * error - bond 24- 1 does not have programmed enthalpy increments.
* * * * * error - bond 25- 20 does not have programmed enthalpy increments.
* * * * * error - bond 26- 20 does not have programmed enthalpy increments.
11 C-C SP3-SP3 -0.004 -0.044 -180.400
31 C-H ALIPHATIC -3.205 -99.355 399.900
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
3 C-F -48.250 -144.750 50.700
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
1 SP3 GEM.DIFLUORIDE -10.000 -10.000
---------------- ---------------
be = -272.895 s = 269.700
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -256.529
Strain Energy (energy+environment corrs.)= 5.986
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 13.97
STR 1.76 BND 7.09
S-B -0.47 TOR 14.29
VDW -7.30 DIP/CHRG -1.41
Dipole Moment 2.36
Incomplete heat of formation -256.529 kcal/mole
end 8
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
2 2 2 19 0.000 15.000 0.000
2 2 19 2 0.100 0.000 0.500
2 2 19 35 0.100 0.000 0.500
2 31 35 20 0.000 0.000 0.000
54 31 35 20 0.000 0.000 0.000
2 31 58 20 0.000 0.000 0.000
11 1 18 58 0.000 0.000 1.000
11 1 18 7 0.000 0.000 1.000
1 18 7 20 0.000 0.000 0.000
58 18 7 20 0.000 0.000 0.000
7 18 7 20 0.000 0.000 0.000
1 18 58 31 0.000 0.000 2.000
7 18 58 31 0.000 0.000 2.000
2 19 35 31 0.000 0.000 0.200
2 31 35 19 0.000 5.000 0.000
35 31 35 19 0.000 0.500 0.000
54 31 35 19 0.000 -1.000 0.000
59 31 35 19 0.000 -1.000 0.000
61 31 35 19 0.000 -1.000 0.000
2 31 58 18 0.000 3.000 0.000
35 31 58 18 0.500 -1.000 0.500
54 31 58 18 0.000 1.000 0.000
58 31 58 18 0.000 0.500 0.000
59 31 58 18 0.000 0.500 0.000
61 31 58 18 0.000 0.500 0.000
2 19 35 20 0.000 0.000 0.000
0 31 35 20 0.000 0.000 0.000
0 31 58 20 0.000 0.000 0.000
generalized constants for angle 10 9 3 36 (type 1 1 35 20) are used
0.000 0.000 0.000
generalized constants for angle 20 19 23 71 (type 1 18 58 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
18 - 58 7.000 1.5700 0.0000
19 - 35 5.500 1.6300 0.0000
atom # 1 mmtype 31 charge: 0.635
atom # 2 mmtype 2 charge: -0.101
atom # 3 mmtype 35 charge: -0.050
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 1 charge: 0.000
atom # 6 mmtype 1 charge: 0.000
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.107
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.000
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.107
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.000
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 18 charge: 0.488
atom # 20 mmtype 1 charge: 0.972
atom # 21 mmtype 11 charge: -0.277
atom # 22 mmtype 11 charge: -0.277
atom # 23 mmtype 58 charge: 0.191
atom # 24 mmtype 7 charge: -0.277
atom # 25 mmtype 7 charge: -0.277
atom # 26 mmtype 11 charge: -0.277
atom # 27 mmtype 18 charge: 0.488
atom # 28 mmtype 1 charge: 0.972
atom # 29 mmtype 11 charge: -0.277
atom # 30 mmtype 11 charge: -0.277
atom # 31 mmtype 58 charge: 0.191
atom # 32 mmtype 7 charge: -0.277
atom # 33 mmtype 7 charge: -0.277
atom # 34 mmtype 11 charge: -0.277
atom # 35 mmtype 5 charge: 0.038
atom # 36 mmtype 20 charge: -0.100
atom # 37 mmtype 20 charge: -0.100
atom # 38 mmtype 20 charge: -0.100
atom # 39 mmtype 20 charge: -0.100
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
atom # 57 mmtype 5 charge: 0.000
atom # 58 mmtype 5 charge: 0.000
atom # 59 mmtype 5 charge: 0.000
atom # 60 mmtype 5 charge: 0.000
atom # 61 mmtype 5 charge: 0.000
atom # 62 mmtype 5 charge: 0.000
atom # 63 mmtype 5 charge: 0.000
atom # 64 mmtype 5 charge: 0.000
atom # 65 mmtype 5 charge: 0.000
atom # 66 mmtype 5 charge: 0.000
atom # 67 mmtype 5 charge: 0.000
atom # 68 mmtype 5 charge: 0.000
atom # 69 mmtype 5 charge: 0.000
atom # 70 mmtype 5 charge: 0.000
atom # 71 mmtype 20 charge: -0.100
atom # 72 mmtype 20 charge: -0.100
atom # 73 mmtype 20 charge: -0.052
atom # 74 mmtype 20 charge: -0.052
atom # 75 mmtype 20 charge: -0.052
atom # 76 mmtype 20 charge: -0.052
atom # 77 mmtype 20 charge: -0.100
atom # 78 mmtype 20 charge: -0.100
atom # 79 mmtype 20 charge: -0.052
atom # 80 mmtype 20 charge: -0.052
atom # 81 mmtype 20 charge: -0.052
atom # 82 mmtype 20 charge: -0.052
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 2.320 0.4240 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
19 35 20 0.100 105.160 0
19 35 31 0.410 147.750 0
18 58 20 0.100 105.160 0
18 58 31 0.410 147.750 0
18 1 11 0.650 109.500 0
18 7 20 0.500 120.000 0
20 7 20 0.500 120.000 0
1 18 58 0.450 109.000 0
7 18 58 0.450 117.000 0
2 19 2 0.600 109.500 0
2 19 35 0.400 110.200 0
MMX Energy 18.42
STR 2.66 BND 11.40
S-B -1.26 TOR 21.25
VDW -9.63 DIP/CHRG -6.00
Dipole Moment 3.52
Heat of Formation -256.529 kcal/mole;
Strain Energy 5.986
start 9
0 * * * * * Energy is minimized within 0.0123 kcal * * * * *
* * * * * MM2 energy is 18.4142 kcal/mol * * * * *
Accumulated movement is 0.0012 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 1 does not have programmed enthalpy increments.
* * * * * error - bond 4- 1 does not have programmed enthalpy increments.
* * * * * error - bond 9- 3 does not have programmed enthalpy increments.
* * * * * error - bond 14- 4 does not have programmed enthalpy increments.
* * * * * error - bond 20- 19 does not have programmed enthalpy increments.
* * * * * error - bond 23- 19 does not have programmed enthalpy increments.
* * * * * error - bond 23- 1 does not have programmed enthalpy increments.
* * * * * error - bond 24- 19 does not have programmed enthalpy increments.
* * * * * error - bond 25- 19 does not have programmed enthalpy increments.
* * * * * error - bond 28- 27 does not have programmed enthalpy increments.
* * * * * error - bond 31- 27 does not have programmed enthalpy increments.
* * * * * error - bond 31- 1 does not have programmed enthalpy increments.
* * * * * error - bond 32- 27 does not have programmed enthalpy increments.
* * * * * error - bond 33- 27 does not have programmed enthalpy increments.
11 C-C SP3-SP3 -0.004 -0.044 -180.400
31 C-H ALIPHATIC -3.205 -99.355 399.900
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
6 C-F -48.250 -289.500 101.400
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
2 SP3 GEM.DIFLUORIDE -10.000 -20.000
---------------- ---------------
be = -427.645 s = 320.400
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -406.831
Strain Energy (energy+environment corrs.)= 10.434
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 18.41
STR 2.66 BND 11.40
S-B -1.26 TOR 21.26
VDW -9.64 DIP/CHRG -6.01
Dipole Moment 3.51
Incomplete heat of formation -406.831 kcal/mole
end 9
generalized constants for angle 1 2 5 17 (type 54 31 35 20) are used
0.000 0.000 0.000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.674
atom # 3 mmtype 54 charge: -0.156
atom # 4 mmtype 2 charge: -0.101
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 13 charge: -0.156
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 5 charge: 0.038
atom # 17 mmtype 20 charge: -0.100
atom # 18 mmtype 20 charge: -0.100
atom # 19 mmtype 5 charge: 0.000
atom # 20 mmtype 5 charge: 0.000
atom # 21 mmtype 5 charge: 0.000
atom # 22 mmtype 5 charge: 0.000
atom # 23 mmtype 5 charge: 0.000
atom # 24 mmtype 5 charge: 0.000
atom # 25 mmtype 5 charge: 0.000
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
MMX Energy 20.42
STR 1.35 BND 5.75
S-B -0.41 TOR 12.28
VDW -1.40 DIP/CHRG 2.86
Dipole Moment 1.97
Heat of Formation -406.831 kcal/mole;
Strain Energy 10.434
start 10
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is 20.4218 kcal/mol * * * * *
Accumulated movement is 0.0005 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 5 does not have programmed enthalpy increments.
7 C-C SP3-SP3 -0.004 -0.028 -114.800
20 C-H ALIPHATIC -3.205 -64.100 258.000
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
2 NEO (ALKANE) -0.707 -1.414
6 C(SP3)-METHYL -1.510 -9.060
---------------- ---------------
be = -77.637 s = 142.700
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -54.815
Strain Energy (energy+environment corrs.)= 15.322
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 20.42
STR 1.34 BND 5.75
S-B -0.41 TOR 12.28
VDW -1.40 DIP/CHRG 2.86
Dipole Moment 1.97
Incomplete heat of formation -54.815 kcal/mole
end 10
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 14 0.000 2.700 0.000
5 2 31 14 0.000 5.400 0.000
1 2 31 60 0.000 3.930 0.000
5 2 31 60 0.000 1.970 0.000
2 2 31 60 0.000 5.380 0.000
60 31 35 1 0.000 -1.000 0.000
60 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 5 17 (type 60 31 35 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
31 - 60 3.000 2.7000 0.0000
atom # 1 mmtype 60 charge: 0.200
atom # 2 mmtype 31 charge: 0.667
atom # 3 mmtype 60 charge: 0.200
atom # 4 mmtype 2 charge: -0.101
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 14 charge: -0.154
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 5 charge: 0.038
atom # 17 mmtype 20 charge: -0.100
atom # 18 mmtype 20 charge: -0.100
atom # 19 mmtype 5 charge: 0.000
atom # 20 mmtype 5 charge: 0.000
atom # 21 mmtype 5 charge: 0.000
atom # 22 mmtype 5 charge: 0.000
atom # 23 mmtype 5 charge: 0.000
atom # 24 mmtype 5 charge: 0.000
atom # 25 mmtype 5 charge: 0.000
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
60 2.320 0.4240 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 60 0.350 95.000 0
14 31 60 0.250 90.000 0
60 31 60 0.450 178.000 0
35 31 60 0.210 89.000 0
58 31 60 0.400 177.000 0
MMX Energy 14.03
STR 1.09 BND 4.14
S-B -0.11 TOR 9.87
VDW 1.07 DIP/CHRG -2.03
Dipole Moment 5.43
Heat of Formation -54.815 kcal/mole;
Strain Energy 15.322
start 11
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is 14.0071 kcal/mol * * * * *
Accumulated movement is 0.0052 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 5 does not have programmed enthalpy increments.
7 C-C SP3-SP3 -0.004 -0.028 -114.800
20 C-H ALIPHATIC -3.205 -64.100 258.000
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
2 NEO (ALKANE) -0.707 -1.414
6 C(SP3)-METHYL -1.510 -9.060
---------------- ---------------
be = -77.637 s = 142.700
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -61.230
Strain Energy (energy+environment corrs.)= 8.907
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 14.01
STR 1.08 BND 4.16
S-B -0.10 TOR 9.86
VDW 1.05 DIP/CHRG -2.04
Dipole Moment 5.47
Incomplete heat of formation -61.230 kcal/mole
end 11
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
2 2 2 19 0.000 15.000 0.000
2 2 19 2 0.100 0.000 0.500
2 2 19 35 0.100 0.000 0.500
2 31 35 20 0.000 0.000 0.000
54 31 35 20 0.000 0.000 0.000
2 31 58 20 0.000 0.000 0.000
11 1 18 58 0.000 0.000 1.000
11 1 18 7 0.000 0.000 1.000
1 18 7 20 0.000 0.000 0.000
58 18 7 20 0.000 0.000 0.000
7 18 7 20 0.000 0.000 0.000
1 18 58 31 0.000 0.000 2.000
7 18 58 31 0.000 0.000 2.000
2 19 35 31 0.000 0.000 0.200
2 31 35 19 0.000 5.000 0.000
35 31 35 19 0.000 0.500 0.000
54 31 35 19 0.000 -1.000 0.000
59 31 35 19 0.000 -1.000 0.000
61 31 35 19 0.000 -1.000 0.000
2 31 58 18 0.000 3.000 0.000
35 31 58 18 0.500 -1.000 0.500
54 31 58 18 0.000 1.000 0.000
58 31 58 18 0.000 0.500 0.000
59 31 58 18 0.000 0.500 0.000
61 31 58 18 0.000 0.500 0.000
2 19 35 20 0.000 0.000 0.000
0 31 35 20 0.000 0.000 0.000
0 31 58 20 0.000 0.000 0.000
generalized constants for angle 11 10 4 36 (type 1 1 35 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
18 - 58 7.000 1.5700 0.0000
19 - 35 5.500 1.6300 0.0000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.661
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 54 charge: -0.156
atom # 6 mmtype 1 charge: 0.000
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.107
atom # 11 mmtype 1 charge: 0.000
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 40 charge: -0.038
atom # 16 mmtype 40 charge: -0.038
atom # 17 mmtype 40 charge: -0.038
atom # 18 mmtype 40 charge: -0.038
atom # 19 mmtype 40 charge: -0.073
atom # 20 mmtype 40 charge: -0.038
atom # 21 mmtype 19 charge: 0.169
atom # 22 mmtype 40 charge: -0.038
atom # 23 mmtype 40 charge: -0.038
atom # 24 mmtype 40 charge: -0.073
atom # 25 mmtype 40 charge: -0.038
atom # 26 mmtype 40 charge: -0.038
atom # 27 mmtype 40 charge: -0.038
atom # 28 mmtype 40 charge: -0.038
atom # 29 mmtype 40 charge: -0.073
atom # 30 mmtype 40 charge: -0.038
atom # 31 mmtype 40 charge: -0.038
atom # 32 mmtype 40 charge: -0.038
atom # 33 mmtype 40 charge: -0.038
atom # 34 mmtype 35 charge: 0.109
atom # 35 mmtype 5 charge: 0.038
atom # 36 mmtype 20 charge: -0.100
atom # 37 mmtype 20 charge: -0.100
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
atom # 57 mmtype 5 charge: 0.000
atom # 58 mmtype 5 charge: 0.038
atom # 59 mmtype 5 charge: 0.038
atom # 60 mmtype 5 charge: 0.038
atom # 61 mmtype 5 charge: 0.038
atom # 62 mmtype 5 charge: 0.038
atom # 63 mmtype 5 charge: 0.038
atom # 64 mmtype 5 charge: 0.038
atom # 65 mmtype 5 charge: 0.038
atom # 66 mmtype 5 charge: 0.038
atom # 67 mmtype 5 charge: 0.038
atom # 68 mmtype 5 charge: 0.038
atom # 69 mmtype 5 charge: 0.038
atom # 70 mmtype 5 charge: 0.038
atom # 71 mmtype 5 charge: 0.038
atom # 72 mmtype 5 charge: 0.038
atom # 73 mmtype 20 charge: -0.100
atom # 74 mmtype 20 charge: -0.100
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 2.320 0.4240 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
19 35 20 0.100 105.160 0
19 35 31 0.410 147.750 0
18 58 20 0.100 105.160 0
18 58 31 0.410 147.750 0
18 1 11 0.650 109.500 0
18 7 20 0.500 120.000 0
20 7 20 0.500 120.000 0
1 18 58 0.450 109.000 0
7 18 58 0.450 117.000 0
2 19 2 0.600 109.500 0
2 19 35 0.400 110.200 0
MMX Energy 48.30
STR 1.91 BND 7.55
S-B -0.78 TOR 33.97
VDW -1.69 DIP/CHRG 7.34
Dipole Moment 1.77
Heat of Formation -61.230 kcal/mole;
Strain Energy 8.907
start 12
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 48.2898 kcal/mol * * * * *
Accumulated movement is 0.0011 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 10- 4 does not have programmed enthalpy increments.
* * * * * error - bond 34- 21 does not have programmed enthalpy increments.
* * * * * error - bond 34- 2 does not have programmed enthalpy increments.
7 C-C SP3-SP3 -0.004 -0.028 -114.800
20 C-H ALIPHATIC -3.205 -64.100 258.000
1 C-C SP2-SP3 0.170 0.170 -14.300
16 C-H OLEFINIC -3.205 -51.280 220.800
3 SI-C(SP2) 0.000 0.000 0.000
S contrib. above is unk.
18 C-C SP2 BENZENE 4.600 82.800 0.000
S contrib. above is unk.
2 NEO (ALKANE) -0.707 -1.414
6 C(SP3)-METHYL -1.510 -9.060
---------------- ---------------
be = -42.912 s = 349.700
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc 7.778
Strain Energy (energy+environment corrs.)= 43.190
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 48.29
STR 1.91 BND 7.55
S-B -0.78 TOR 33.97
VDW -1.70 DIP/CHRG 7.33
Dipole Moment 1.77
Incomplete heat of formation 7.778 kcal/mole
end 12
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
2 2 2 19 0.000 15.000 0.000
2 2 19 2 0.100 0.000 0.500
2 2 19 35 0.100 0.000 0.500
2 31 35 20 0.000 0.000 0.000
54 31 35 20 0.000 0.000 0.000
2 31 58 20 0.000 0.000 0.000
11 1 18 58 0.000 0.000 1.000
11 1 18 7 0.000 0.000 1.000
1 18 7 20 0.000 0.000 0.000
58 18 7 20 0.000 0.000 0.000
7 18 7 20 0.000 0.000 0.000
1 18 58 31 0.000 0.000 2.000
7 18 58 31 0.000 0.000 2.000
2 19 35 31 0.000 0.000 0.200
2 31 35 19 0.000 5.000 0.000
35 31 35 19 0.000 0.500 0.000
54 31 35 19 0.000 -1.000 0.000
59 31 35 19 0.000 -1.000 0.000
61 31 35 19 0.000 -1.000 0.000
2 31 58 18 0.000 3.000 0.000
35 31 58 18 0.500 -1.000 0.500
54 31 58 18 0.000 1.000 0.000
58 31 58 18 0.000 0.500 0.000
59 31 58 18 0.000 0.500 0.000
61 31 58 18 0.000 0.500 0.000
2 19 35 20 0.000 0.000 0.000
0 31 35 20 0.000 0.000 0.000
0 31 58 20 0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
18 - 58 7.000 1.5700 0.0000
19 - 35 5.500 1.6300 0.0000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.661
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 54 charge: -0.156
atom # 5 mmtype 1 charge: 0.000
atom # 6 mmtype 1 charge: 0.000
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 40 charge: -0.038
atom # 10 mmtype 40 charge: -0.038
atom # 11 mmtype 40 charge: -0.038
atom # 12 mmtype 40 charge: -0.038
atom # 13 mmtype 40 charge: -0.073
atom # 14 mmtype 40 charge: -0.038
atom # 15 mmtype 19 charge: 0.169
atom # 16 mmtype 40 charge: -0.038
atom # 17 mmtype 40 charge: -0.038
atom # 18 mmtype 40 charge: -0.073
atom # 19 mmtype 40 charge: -0.038
atom # 20 mmtype 40 charge: -0.038
atom # 21 mmtype 40 charge: -0.038
atom # 22 mmtype 40 charge: -0.038
atom # 23 mmtype 40 charge: -0.073
atom # 24 mmtype 40 charge: -0.038
atom # 25 mmtype 40 charge: -0.038
atom # 26 mmtype 40 charge: -0.038
atom # 27 mmtype 40 charge: -0.038
atom # 28 mmtype 35 charge: 0.109
atom # 29 mmtype 40 charge: -0.038
atom # 30 mmtype 40 charge: -0.038
atom # 31 mmtype 40 charge: -0.038
atom # 32 mmtype 40 charge: -0.038
atom # 33 mmtype 40 charge: -0.073
atom # 34 mmtype 40 charge: -0.038
atom # 35 mmtype 19 charge: 0.169
atom # 36 mmtype 40 charge: -0.038
atom # 37 mmtype 40 charge: -0.038
atom # 38 mmtype 40 charge: -0.073
atom # 39 mmtype 40 charge: -0.038
atom # 40 mmtype 40 charge: -0.038
atom # 41 mmtype 40 charge: -0.038
atom # 42 mmtype 40 charge: -0.038
atom # 43 mmtype 40 charge: -0.073
atom # 44 mmtype 40 charge: -0.038
atom # 45 mmtype 40 charge: -0.038
atom # 46 mmtype 40 charge: -0.038
atom # 47 mmtype 40 charge: -0.038
atom # 48 mmtype 35 charge: 0.109
atom # 49 mmtype 5 charge: 0.038
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
atom # 57 mmtype 5 charge: 0.000
atom # 58 mmtype 5 charge: 0.000
atom # 59 mmtype 5 charge: 0.038
atom # 60 mmtype 5 charge: 0.038
atom # 61 mmtype 5 charge: 0.038
atom # 62 mmtype 5 charge: 0.038
atom # 63 mmtype 5 charge: 0.038
atom # 64 mmtype 5 charge: 0.038
atom # 65 mmtype 5 charge: 0.038
atom # 66 mmtype 5 charge: 0.038
atom # 67 mmtype 5 charge: 0.038
atom # 68 mmtype 5 charge: 0.038
atom # 69 mmtype 5 charge: 0.038
atom # 70 mmtype 5 charge: 0.038
atom # 71 mmtype 5 charge: 0.038
atom # 72 mmtype 5 charge: 0.038
atom # 73 mmtype 5 charge: 0.038
atom # 74 mmtype 20 charge: -0.100
atom # 75 mmtype 20 charge: -0.100
atom # 76 mmtype 5 charge: 0.038
atom # 77 mmtype 5 charge: 0.038
atom # 78 mmtype 5 charge: 0.038
atom # 79 mmtype 5 charge: 0.038
atom # 80 mmtype 5 charge: 0.038
atom # 81 mmtype 5 charge: 0.038
atom # 82 mmtype 5 charge: 0.038
atom # 83 mmtype 5 charge: 0.038
atom # 84 mmtype 5 charge: 0.038
atom # 85 mmtype 5 charge: 0.038
atom # 86 mmtype 5 charge: 0.038
atom # 87 mmtype 5 charge: 0.038
atom # 88 mmtype 5 charge: 0.038
atom # 89 mmtype 5 charge: 0.038
atom # 90 mmtype 5 charge: 0.038
atom # 91 mmtype 20 charge: -0.100
atom # 92 mmtype 20 charge: -0.100
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 2.320 0.4240 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
19 35 20 0.100 105.160 0
19 35 31 0.410 147.750 0
18 58 20 0.100 105.160 0
18 58 31 0.410 147.750 0
18 1 11 0.650 109.500 0
18 7 20 0.500 120.000 0
20 7 20 0.500 120.000 0
1 18 58 0.450 109.000 0
7 18 58 0.450 117.000 0
2 19 2 0.600 109.500 0
2 19 35 0.400 110.200 0
MMX Energy 67.69
STR 2.44 BND 6.50
S-B -2.46 TOR 56.81
VDW -2.53 DIP/CHRG 6.93
Dipole Moment 0.91
Heat of Formation 7.778 kcal/mole;
Strain Energy 43.190
start 13
0 * * * * * Energy is minimized within 0.0138 kcal * * * * *
* * * * * MM2 energy is 67.6747 kcal/mol * * * * *
Accumulated movement is 0.0008 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 28- 15 does not have programmed enthalpy increments.
* * * * * error - bond 28- 2 does not have programmed enthalpy increments.
* * * * * error - bond 48- 35 does not have programmed enthalpy increments.
* * * * * error - bond 48- 2 does not have programmed enthalpy increments.
3 C-C SP3-SP3 -0.004 -0.012 -49.200
9 C-H ALIPHATIC -3.205 -28.845 116.100
1 C-C SP2-SP3 0.170 0.170 -14.300
31 C-H OLEFINIC -3.205 -99.355 427.800
6 SI-C(SP2) 0.000 0.000 0.000
S contrib. above is unk.
36 C-C SP2 BENZENE 4.600 165.600 0.000
S contrib. above is unk.
1 NEO (ALKANE) -0.707 -0.707
3 C(SP3)-METHYL -1.510 -4.530
---------------- ---------------
be = 32.321 s = 480.400
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc 102.396
Strain Energy (energy+environment corrs.)= 65.455
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 67.67
STR 2.44 BND 6.50
S-B -2.46 TOR 56.81
VDW -2.53 DIP/CHRG 6.93
Dipole Moment 0.91
Incomplete heat of formation 102.396 kcal/mole
end 13
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 14 0.000 2.700 0.000
5 2 31 14 0.000 5.400 0.000
1 2 31 60 0.000 3.930 0.000
5 2 31 60 0.000 1.970 0.000
2 2 31 60 0.000 5.380 0.000
60 31 35 1 0.000 -1.000 0.000
60 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 4 22 (type 60 31 35 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
31 - 60 3.000 2.7000 0.0000
atom # 1 mmtype 60 charge: 0.200
atom # 2 mmtype 31 charge: 0.656
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 60 charge: 0.200
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.107
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.000
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.107
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.000
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 5 charge: 0.038
atom # 22 mmtype 20 charge: -0.100
atom # 23 mmtype 20 charge: -0.100
atom # 24 mmtype 20 charge: -0.100
atom # 25 mmtype 20 charge: -0.100
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
60 2.320 0.4240 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 60 0.350 95.000 0
14 31 60 0.250 90.000 0
60 31 60 0.450 178.000 0
35 31 60 0.210 89.000 0
58 31 60 0.400 177.000 0
MMX Energy 15.05
STR 1.61 BND 5.13
S-B -0.26 TOR 8.12
VDW 3.82 DIP/CHRG -3.37
Dipole Moment 5.41
Heat of Formation 102.396 kcal/mole;
Strain Energy 65.455
start 14
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 15.0185 kcal/mol * * * * *
Accumulated movement is 0.0048 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 9- 4 does not have programmed enthalpy increments.
* * * * * error - bond 14- 5 does not have programmed enthalpy increments.
11 C-C SP3-SP3 -0.004 -0.044 -180.400
31 C-H ALIPHATIC -3.205 -99.355 399.900
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
2 NEO (ALKANE) -0.707 -1.414
7 C(SP3)-METHYL -1.510 -10.570
---------------- ---------------
be = -114.418 s = 219.000
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -97.000
Strain Energy (energy+environment corrs.)= 7.038
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 15.02
STR 1.59 BND 5.14
S-B -0.24 TOR 8.11
VDW 3.78 DIP/CHRG -3.38
Dipole Moment 5.44
Incomplete heat of formation -97.000 kcal/mole
end 14
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 14 0.000 2.700 0.000
5 2 31 14 0.000 5.400 0.000
1 2 31 60 0.000 3.930 0.000
5 2 31 60 0.000 1.970 0.000
2 2 31 60 0.000 5.380 0.000
60 31 35 1 0.000 -1.000 0.000
60 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 4 24 (type 60 31 35 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
31 - 60 3.000 2.7000 0.0000
atom # 1 mmtype 60 charge: 0.200
atom # 2 mmtype 31 charge: 0.656
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 60 charge: 0.200
atom # 7 mmtype 40 charge: 0.000
atom # 8 mmtype 1 charge: 0.107
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.000
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.107
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.000
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 40 charge: -0.038
atom # 19 mmtype 40 charge: -0.038
atom # 20 mmtype 40 charge: -0.038
atom # 21 mmtype 40 charge: -0.038
atom # 22 mmtype 40 charge: -0.038
atom # 23 mmtype 5 charge: 0.038
atom # 24 mmtype 20 charge: -0.100
atom # 25 mmtype 20 charge: -0.100
atom # 26 mmtype 20 charge: -0.100
atom # 27 mmtype 20 charge: -0.100
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.038
atom # 51 mmtype 5 charge: 0.038
atom # 52 mmtype 5 charge: 0.038
atom # 53 mmtype 5 charge: 0.038
atom # 54 mmtype 5 charge: 0.038
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
60 2.320 0.4240 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 60 0.350 95.000 0
14 31 60 0.250 90.000 0
60 31 60 0.450 178.000 0
35 31 60 0.210 89.000 0
58 31 60 0.400 177.000 0
MMX Energy 27.53
STR 1.76 BND 8.27
S-B -0.39 TOR 17.37
VDW 6.54 DIP/CHRG -6.03
Dipole Moment 44.50
Heat of Formation -97.000 kcal/mole;
Strain Energy 7.038
start 15
0 * * * * * Energy is minimized within 0.0081 kcal * * * * *
* * * * * MM2 energy is 27.4989 kcal/mol * * * * *
Accumulated movement is 0.0042 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 8- 4 does not have programmed enthalpy increments.
* * * * * error - bond 13- 5 does not have programmed enthalpy increments.
8 C-C SP3-SP3 -0.004 -0.032 -131.200
22 C-H ALIPHATIC -3.205 -70.510 283.800
6 C-H OLEFINIC -3.205 -19.230 82.800
6 C-C SP2 BENZENE 4.600 27.600 0.000
S contrib. above is unk.
1 C-C SP2-SP2 RE=0 -2.500 -2.500 0.000
S contrib. above is unk.
2 NEO (ALKANE) -0.707 -1.414
6 C(SP3)-METHYL -1.510 -9.060
---------------- ---------------
be = -75.146 s = 235.400
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -45.247
Strain Energy (energy+environment corrs.)= 21.739
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 27.50
STR 1.72 BND 8.27
S-B -0.36 TOR 17.39
VDW 6.50 DIP/CHRG -6.03
Dipole Moment 44.49
Incomplete heat of formation -45.247 kcal/mole
end 15
MMX Energy 27.50
STR 1.72 BND 8.27
S-B -0.36 TOR 17.39
VDW 6.50 DIP/CHRG -6.03
Dipole Moment 44.49
Incomplete heat of formation -45.247 kcal/mole
end 15
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