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The text file is also avilable here
atom # 1 mmtype 59 charge: -0.183
atom # 2 mmtype 31 charge: 0.796
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 12 charge: -0.183
atom # 5 mmtype 12 charge: -0.183
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 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
MMX Energy -5.87
STR 0.41 BND 3.89
S-B -0.13 TOR -7.91
VDW -0.40 DIP/CHRG -1.73
Dipole Moment 1.15
Heat of Formation -179.436 kcal/mole;
Strain Energy 3.585
start CAT - 0 Np
0 * * * * * Energy is minimized within 0.0030 kcal * * * * *
* * * * * MM2 energy is -5.8661 kcal/mol * * * * *
Accumulated movement is 0.0001 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 -40.595
Strain Energy (energy+environment corrs.)= -8.086
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 -5.87
STR 0.41 BND 3.89
S-B -0.13 TOR -7.91
VDW -0.40 DIP/CHRG -1.73
Dipole Moment 1.15
Incomplete heat of formation -40.595 kcal/mole
end CAT - 0 Np
generalized constants for angle 1 2 4 17 (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: 0.756
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 12 charge: -0.183
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 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 -1.02
STR 1.05 BND 4.75
S-B -0.15 TOR -9.73
VDW -0.25 DIP/CHRG 3.31
Dipole Moment 1.24
Heat of Formation -40.595 kcal/mole;
Strain Energy -8.086
start CAT - 1E Np
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is -1.0196 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.
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 -76.257
Strain Energy (energy+environment corrs.)= -6.120
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 -1.02
STR 1.05 BND 4.75
S-B -0.15 TOR -9.73
VDW -0.25 DIP/CHRG 3.31
Dipole Moment 1.24
Incomplete heat of formation -76.257 kcal/mole
end CAT - 1E Np
generalized constants for angle 1 2 6 17 (type 59 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 59 charge: -0.183
atom # 2 mmtype 31 charge: 0.756
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 12 charge: -0.183
atom # 5 mmtype 12 charge: -0.183
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
MMX Energy 3.08
STR 1.10 BND 5.35
S-B -0.30 TOR -5.40
VDW -0.98 DIP/CHRG 3.31
Dipole Moment 1.32
Heat of Formation -76.257 kcal/mole;
Strain Energy -6.120
start CAT - 1A Np
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is 3.0743 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- 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 -72.163
Strain Energy (energy+environment corrs.)= -2.026
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 3.07
STR 1.10 BND 5.35
S-B -0.30 TOR -5.40
VDW -0.97 DIP/CHRG 3.30
Dipole Moment 1.32
Incomplete heat of formation -72.163 kcal/mole
end CAT - 1A Np
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 5.82
STR 1.83 BND 6.69
S-B -0.24 TOR -11.39
VDW 1.03 DIP/CHRG 7.89
Dipole Moment 1.40
Heat of Formation -72.163 kcal/mole;
Strain Energy -2.026
start CAT - 2EE Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 5.8176 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 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 -109.927
Strain Energy (energy+environment corrs.)= -2.162
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 5.82
STR 1.83 BND 6.69
S-B -0.24 TOR -11.38
VDW 1.03 DIP/CHRG 7.89
Dipole Moment 1.40
Incomplete heat of formation -109.927 kcal/mole
end CAT - 2EE Np
generalized constants for angle 1 2 5 22 (type 59 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 24 (type 59 31 58 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 12 charge: -0.183
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
MMX Energy 7.46
STR 1.68 BND 6.86
S-B -0.25 TOR -6.91
VDW -1.36 DIP/CHRG 7.44
Dipole Moment 1.98
Heat of Formation -109.927 kcal/mole;
Strain Energy -2.162
start CAT - 2AE Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 7.4531 kcal/mol * * * * *
Accumulated movement is 0.0009 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 -108.292
Strain Energy (energy+environment corrs.)= -0.527
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 7.45
STR 1.68 BND 6.86
S-B -0.25 TOR -6.91
VDW -1.36 DIP/CHRG 7.44
Dipole Moment 1.98
Incomplete heat of formation -108.292 kcal/mole
end CAT - 2AE Np
generalized constants for angle 1 2 6 24 (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: 0.715
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 12 charge: -0.183
atom # 5 mmtype 12 charge: -0.183
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
MMX Energy 12.27
STR 1.78 BND 7.24
S-B -0.49 TOR -2.76
VDW -1.19 DIP/CHRG 7.69
Dipole Moment 0.57
Heat of Formation -108.292 kcal/mole;
Strain Energy -0.527
start CAT - 2AA Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 12.2637 kcal/mol * * * * *
Accumulated movement is 0.0009 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 -103.481
Strain Energy (energy+environment corrs.)= 4.284
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 12.26
STR 1.78 BND 7.24
S-B -0.49 TOR -2.76
VDW -1.19 DIP/CHRG 7.69
Dipole Moment 0.57
Incomplete heat of formation -103.481 kcal/mole
end CAT - 2AA Np
generalized constants for angle 1 2 4 27 (type 59 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 31 (type 59 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 59 charge: -0.183
atom # 2 mmtype 31 charge: 0.675
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 13.60
STR 2.54 BND 7.96
S-B -0.38 TOR -8.13
VDW 0.11 DIP/CHRG 11.49
Dipole Moment 2.47
Heat of Formation -103.481 kcal/mole;
Strain Energy 4.284
start CAT - 3A Np
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 13.5943 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.
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 -142.659
Strain Energy (energy+environment corrs.)= 2.734
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 13.59
STR 2.54 BND 7.96
S-B -0.38 TOR -8.13
VDW 0.11 DIP/CHRG 11.50
Dipole Moment 2.47
Incomplete heat of formation -142.659 kcal/mole
end CAT - 3A Np
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
atom # 1 mmtype 58 charge: -0.050
atom # 2 mmtype 31 charge: 0.675
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 12 charge: -0.183
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
MMX Energy 13.43
STR 2.31 BND 8.19
S-B -0.42 TOR -4.28
VDW -3.50 DIP/CHRG 11.14
Dipole Moment 1.72
Heat of Formation -142.659 kcal/mole;
Strain Energy 2.734
start CAT - 3E Np
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 13.4278 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- 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 -142.825
Strain Energy (energy+environment corrs.)= 2.568
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 13.43
STR 2.31 BND 8.18
S-B -0.43 TOR -4.28
VDW -3.50 DIP/CHRG 11.14
Dipole Moment 1.72
Incomplete heat of formation -142.825 kcal/mole
end CAT - 3E Np
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 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 -142.825 kcal/mole;
Strain Energy 2.568
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
wfilebrcats.inp
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