|
|
The text file is also avilable here
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 61 0.000 -2.950 0.000
5 2 31 61 0.000 -2.950 0.000
61 31 35 1 0.000 -1.000 0.000
61 31 58 1 0.000 1.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
31 - 61 3.000 2.7000 0.0000
atom # 1 mmtype 61 charge: -0.154
atom # 2 mmtype 31 charge: 0.678
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 14 charge: -0.154
atom # 5 mmtype 14 charge: -0.154
atom # 6 mmtype 61 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 5 charge: 0.038
atom # 12 mmtype 5 charge: 0.000
atom # 13 mmtype 5 charge: 0.000
atom # 14 mmtype 5 charge: 0.000
atom # 15 mmtype 5 charge: 0.000
atom # 16 mmtype 5 charge: 0.000
atom # 17 mmtype 5 charge: 0.000
atom # 18 mmtype 5 charge: 0.000
atom # 19 mmtype 5 charge: 0.000
atom # 20 mmtype 5 charge: 0.000
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
2 31 61 0.350 95.000 0
14 31 61 0.250 90.000 0
61 31 61 0.450 178.000 0
35 31 61 0.210 89.000 0
58 31 61 0.400 177.000 0
MMX Energy -6.90
STR 2.68 BND 3.25
S-B -0.33 TOR -11.91
VDW 0.74 DIP/CHRG -1.32
Dipole Moment 1.45
Heat of Formation 0.000 kcal/mole;
Strain Energy 0.000
start CAT - 0 Np
0 * * * * * Energy is minimized within 0.0030 kcal * * * * *
* * * * * MM2 energy is -8.7507 kcal/mol * * * * *
Accumulated movement is 0.0224 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.
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
1 C-H OLEFINIC -3.205 -3.205 13.800
1 NEO (ALKANE) -0.707 -0.707
3 C(SP3)-METHYL -1.510 -4.530
---------------- ---------------
be = -37.129 s = 66.400
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 -43.480
Strain Energy (energy+environment corrs.)= -10.971
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 -8.75
STR 0.42 BND 3.16
S-B 0.02 TOR -11.91
VDW 0.90 DIP/CHRG -1.34
Dipole Moment 1.32
Incomplete heat of formation -43.480 kcal/mole
end CAT - 0 Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 61 0.000 -2.950 0.000
5 2 31 61 0.000 -2.950 0.000
61 31 35 1 0.000 -1.000 0.000
61 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 4 17 (type 61 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 - 61 3.000 2.7000 0.0000
atom # 1 mmtype 61 charge: -0.154
atom # 2 mmtype 31 charge: 0.667
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 14 charge: -0.154
atom # 6 mmtype 61 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
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
2 31 61 0.350 95.000 0
14 31 61 0.250 90.000 0
61 31 61 0.450 178.000 0
35 31 61 0.210 89.000 0
58 31 61 0.400 177.000 0
MMX Energy -3.57
STR 2.65 BND 4.26
S-B -0.28 TOR -13.74
VDW 0.96 DIP/CHRG 2.57
Dipole Moment 1.04
Heat of Formation -43.480 kcal/mole;
Strain Energy -10.971
start CAT - 1E Np
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is -4.9951 kcal/mol * * * * *
Accumulated movement is 0.0107 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.
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 -80.232
Strain Energy (energy+environment corrs.)= -10.095
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 -5.00
STR 1.07 BND 4.24
S-B -0.10 TOR -13.74
VDW 0.93 DIP/CHRG 2.60
Dipole Moment 1.01
Incomplete heat of formation -80.232 kcal/mole
end CAT - 1E Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 61 0.000 -2.950 0.000
5 2 31 61 0.000 -2.950 0.000
61 31 35 1 0.000 -1.000 0.000
61 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 6 17 (type 61 31 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)
31 - 61 3.000 2.7000 0.0000
atom # 1 mmtype 61 charge: -0.154
atom # 2 mmtype 31 charge: 0.667
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 14 charge: -0.154
atom # 5 mmtype 14 charge: -0.154
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 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
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
2 31 61 0.350 95.000 0
14 31 61 0.250 90.000 0
61 31 61 0.450 178.000 0
35 31 61 0.210 89.000 0
58 31 61 0.400 177.000 0
MMX Energy 1.89
STR 3.27 BND 4.57
S-B -0.38 TOR -7.13
VDW -0.92 DIP/CHRG 2.48
Dipole Moment 1.72
Heat of Formation -80.232 kcal/mole;
Strain Energy -10.095
start CAT - 1A Np
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is 0.5468 kcal/mol * * * * *
Accumulated movement is 0.0091 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- 6 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 -74.690
Strain Energy (energy+environment corrs.)= -4.553
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 0.55
STR 1.28 BND 4.65
S-B -0.15 TOR -7.11
VDW -0.63 DIP/CHRG 2.51
Dipole Moment 1.69
Incomplete heat of formation -74.690 kcal/mole
end CAT - 1A Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 61 0.000 -2.950 0.000
5 2 31 61 0.000 -2.950 0.000
61 31 35 1 0.000 -1.000 0.000
61 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 4 22 (type 61 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 - 61 3.000 2.7000 0.0000
atom # 1 mmtype 61 charge: -0.154
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 61 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 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
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
2 31 61 0.350 95.000 0
14 31 61 0.250 90.000 0
61 31 61 0.450 178.000 0
35 31 61 0.210 89.000 0
58 31 61 0.400 177.000 0
MMX Energy 4.47
STR 2.96 BND 6.70
S-B -0.48 TOR -15.40
VDW 4.25 DIP/CHRG 6.44
Dipole Moment 1.28
Heat of Formation -74.690 kcal/mole;
Strain Energy -4.553
start CAT - 2EE Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 3.5385 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- 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 -112.207
Strain Energy (energy+environment corrs.)= -4.442
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 3.54
STR 1.90 BND 6.69
S-B -0.32 TOR -15.41
VDW 4.20 DIP/CHRG 6.47
Dipole Moment 1.21
Incomplete heat of formation -112.207 kcal/mole
end CAT - 2EE Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 61 0.000 -2.950 0.000
5 2 31 61 0.000 -2.950 0.000
61 31 35 1 0.000 -1.000 0.000
61 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 5 22 (type 61 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 24 (type 61 31 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)
31 - 61 3.000 2.7000 0.0000
atom # 1 mmtype 61 charge: -0.154
atom # 2 mmtype 31 charge: 0.656
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 14 charge: -0.154
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 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
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
2 31 61 0.350 95.000 0
14 31 61 0.250 90.000 0
61 31 61 0.450 178.000 0
35 31 61 0.210 89.000 0
58 31 61 0.400 177.000 0
MMX Energy 5.87
STR 3.13 BND 6.49
S-B -0.49 TOR -8.70
VDW -0.86 DIP/CHRG 6.29
Dipole Moment 2.01
Heat of Formation -112.207 kcal/mole;
Strain Energy -4.442
start CAT - 2AE Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 4.9562 kcal/mol * * * * *
Accumulated movement is 0.0044 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.
* * * * * error - bond 16- 6 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 -110.789
Strain Energy (energy+environment corrs.)= -3.024
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 4.96
STR 1.83 BND 6.55
S-B -0.29 TOR -8.67
VDW -0.81 DIP/CHRG 6.34
Dipole Moment 1.96
Incomplete heat of formation -110.789 kcal/mole
end CAT - 2AE Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 61 0.000 -2.950 0.000
5 2 31 61 0.000 -2.950 0.000
61 31 35 1 0.000 -1.000 0.000
61 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 6 24 (type 58 31 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)
31 - 61 3.000 2.7000 0.0000
atom # 1 mmtype 58 charge: -0.050
atom # 2 mmtype 31 charge: 0.656
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 14 charge: -0.154
atom # 5 mmtype 14 charge: -0.154
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 20 charge: -0.100
atom # 22 mmtype 20 charge: -0.100
atom # 23 mmtype 5 charge: 0.038
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
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
2 31 61 0.350 95.000 0
14 31 61 0.250 90.000 0
61 31 61 0.450 178.000 0
35 31 61 0.210 89.000 0
58 31 61 0.400 177.000 0
MMX Energy 14.34
STR 4.44 BND 5.82
S-B -0.23 TOR -2.54
VDW 0.56 DIP/CHRG 6.29
Dipole Moment 0.29
Heat of Formation -110.789 kcal/mole;
Strain Energy -3.024
start CAT - 2AA Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 13.5546 kcal/mol * * * * *
Accumulated movement is 0.0073 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- 6 does not have programmed enthalpy increments.
* * * * * error - bond 16- 1 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 -102.190
Strain Energy (energy+environment corrs.)= 5.575
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 13.55
STR 2.77 BND 5.95
S-B -0.33 TOR -2.52
VDW 1.34 DIP/CHRG 6.34
Dipole Moment 0.30
Incomplete heat of formation -102.190 kcal/mole
end CAT - 2AA Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 61 0.000 -2.950 0.000
5 2 31 61 0.000 -2.950 0.000
61 31 35 1 0.000 -1.000 0.000
61 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 4 27 (type 61 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 31 (type 61 31 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)
31 - 61 3.000 2.7000 0.0000
atom # 1 mmtype 61 charge: -0.154
atom # 2 mmtype 31 charge: 0.645
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
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
2 31 61 0.350 95.000 0
14 31 61 0.250 90.000 0
61 31 61 0.450 178.000 0
35 31 61 0.210 89.000 0
58 31 61 0.400 177.000 0
MMX Energy 12.64
STR 3.14 BND 7.98
S-B -0.52 TOR -9.94
VDW 1.55 DIP/CHRG 10.42
Dipole Moment 2.35
Heat of Formation -102.190 kcal/mole;
Strain Energy 5.575
start CAT - 3A Np
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 12.1572 kcal/mol * * * * *
Accumulated movement is 0.0038 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 -144.096
Strain Energy (energy+environment corrs.)= 1.297
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 12.16
STR 2.57 BND 7.98
S-B -0.45 TOR -9.93
VDW 1.52 DIP/CHRG 10.47
Dipole Moment 2.33
Incomplete heat of formation -144.096 kcal/mole
end CAT - 3A Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 61 0.000 -2.950 0.000
5 2 31 61 0.000 -2.950 0.000
61 31 35 1 0.000 -1.000 0.000
61 31 58 1 0.000 1.000 0.000
generalized constants for angle 1 2 4 29 (type 58 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 31 (type 58 31 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)
31 - 61 3.000 2.7000 0.0000
atom # 1 mmtype 58 charge: -0.050
atom # 2 mmtype 31 charge: 0.645
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 14 charge: -0.154
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 20 charge: -0.100
atom # 27 mmtype 20 charge: -0.100
atom # 28 mmtype 5 charge: 0.038
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
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
2 31 61 0.350 95.000 0
14 31 61 0.250 90.000 0
61 31 61 0.450 178.000 0
35 31 61 0.210 89.000 0
58 31 61 0.400 177.000 0
MMX Energy 13.35
STR 3.58 BND 7.18
S-B -0.45 TOR -4.02
VDW -3.24 DIP/CHRG 10.31
Dipole Moment 1.65
Heat of Formation -144.096 kcal/mole;
Strain Energy 1.297
start CAT - 3E Np
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 12.9317 kcal/mol * * * * *
Accumulated movement is 0.0049 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- 6 does not have programmed enthalpy increments.
* * * * * error - bond 21- 1 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 -143.321
Strain Energy (energy+environment corrs.)= 2.072
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 12.93
STR 2.78 BND 7.19
S-B -0.50 TOR -3.97
VDW -2.93 DIP/CHRG 10.35
Dipole Moment 1.64
Incomplete heat of formation -143.321 kcal/mole
end CAT - 3E Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 61 0.000 -2.950 0.000
5 2 31 61 0.000 -2.950 0.000
61 31 35 1 0.000 -1.000 0.000
61 31 58 1 0.000 1.000 0.000
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
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
31 - 61 3.000 2.7000 0.0000
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
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
2 31 61 0.350 95.000 0
14 31 61 0.250 90.000 0
61 31 61 0.450 178.000 0
35 31 61 0.210 89.000 0
58 31 61 0.400 177.000 0
MMX Energy 17.33
STR 3.13 BND 9.79
S-B -0.58 TOR -6.15
VDW -2.19 DIP/CHRG 13.33
Dipole Moment 0.26
Heat of Formation -143.321 kcal/mole;
Strain Energy 2.072
start CAT - 4 Np
0 * * * * * Energy is minimized within 0.0138 kcal * * * * *
* * * * * MM2 energy is 17.3250 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.
* * * * * 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 -179.436
Strain Energy (energy+environment corrs.)= 3.585
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 17.32
STR 3.13 BND 9.80
S-B -0.58 TOR -6.15
VDW -2.20 DIP/CHRG 13.33
Dipole Moment 0.26
Incomplete heat of formation -179.436 kcal/mole
end CAT - 4 Np
MMX Energy 17.32
STR 3.13 BND 9.80
S-B -0.58 TOR -6.15
VDW -2.20 DIP/CHRG 13.33
Dipole Moment 0.26
Incomplete heat of formation -179.436 kcal/mole
end CAT - 4 Np
back to up page
|
