|
|
The text file is also avilable here
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 26.26
STR 2.28 BND 7.76
S-B -0.80 TOR 10.61
VDW -0.37 DIP/CHRG 6.78
Dipole Moment 1.35
Heat of Formation 0.000 kcal/mole;
Strain Energy 0.000
start Catalyst
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 26.2581 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 -89.487
Strain Energy (energy+environment corrs.)= 18.278
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 26.26
STR 2.28 BND 7.76
S-B -0.80 TOR 10.61
VDW -0.37 DIP/CHRG 6.78
Dipole Moment 1.35
Incomplete heat of formation -89.487 kcal/mole
end Catalyst
generalized constants for angle 1 2 4 29 (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: 0.107
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 1 charge: 0.000
atom # 22 mmtype 2 charge: -0.038
atom # 23 mmtype 2 charge: -0.038
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 1 charge: 0.000
atom # 27 mmtype 1 charge: 0.000
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: 0.038
atom # 64 mmtype 5 charge: 0.038
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
MMX Energy 45.46
STR 3.03 BND 15.04
S-B -0.77 TOR 17.44
VDW 3.79 DIP/CHRG 6.93
Dipole Moment 1.58
Heat of Formation -89.487 kcal/mole;
Strain Energy 18.278
start P1C
0 * * * * * Energy is minimized within 0.0110 kcal * * * * *
* * * * * MM2 energy is 45.4554 kcal/mol * * * * *
Accumulated movement is 0.0014 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.
16 C-C SP3-SP3 -0.004 -0.064 -262.400
39 C-H ALIPHATIC -3.205 -124.995 503.100
3 C-C SP2-SP3 0.170 0.510 -42.900
1 C=C SP2-SP2 22.840 22.840 0.000
3 C-H OLEFINIC -3.205 -9.615 41.400
2 ISO (ALKANE) 0.078 0.156
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -126.879 s = 239.200
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 -79.024
Strain Energy (energy+environment corrs.)= 34.335
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 45.46
STR 3.03 BND 15.03
S-B -0.77 TOR 17.45
VDW 3.80 DIP/CHRG 6.93
Dipole Moment 1.58
Incomplete heat of formation -79.024 kcal/mole
end P1C
generalized constants for angle 1 2 4 29 (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: 0.107
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 1 charge: 0.000
atom # 22 mmtype 2 charge: -0.038
atom # 23 mmtype 2 charge: -0.038
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 1 charge: 0.000
atom # 27 mmtype 1 charge: 0.000
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: 0.038
atom # 64 mmtype 5 charge: 0.038
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
MMX Energy 40.60
STR 2.74 BND 11.40
S-B -0.76 TOR 17.10
VDW 3.23 DIP/CHRG 6.89
Dipole Moment 1.31
Heat of Formation -79.024 kcal/mole;
Strain Energy 34.335
start P1T
0 * * * * * Energy is minimized within 0.0110 kcal * * * * *
* * * * * MM2 energy is 40.5939 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 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.
16 C-C SP3-SP3 -0.004 -0.064 -262.400
39 C-H ALIPHATIC -3.205 -124.995 503.100
3 C-C SP2-SP3 0.170 0.510 -42.900
1 C=C SP2-SP2 22.840 22.840 0.000
3 C-H OLEFINIC -3.205 -9.615 41.400
2 ISO (ALKANE) 0.078 0.156
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -126.879 s = 239.200
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 -83.885
Strain Energy (energy+environment corrs.)= 29.474
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 40.59
STR 2.74 BND 11.39
S-B -0.76 TOR 17.10
VDW 3.22 DIP/CHRG 6.89
Dipole Moment 1.31
Incomplete heat of formation -83.885 kcal/mole
end P1T
generalized constants for angle 1 2 4 36 (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: 0.107
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 1 charge: 0.000
atom # 22 mmtype 2 charge: -0.038
atom # 23 mmtype 2 charge: -0.038
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 1 charge: 0.000
atom # 27 mmtype 1 charge: 0.000
atom # 28 mmtype 1 charge: 0.000
atom # 29 mmtype 2 charge: -0.038
atom # 30 mmtype 2 charge: -0.038
atom # 31 mmtype 1 charge: 0.000
atom # 32 mmtype 1 charge: 0.000
atom # 33 mmtype 1 charge: 0.000
atom # 34 mmtype 1 charge: 0.000
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: 0.038
atom # 71 mmtype 5 charge: 0.038
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: 0.038
atom # 81 mmtype 5 charge: 0.038
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
MMX Energy 56.72
STR 3.37 BND 15.82
S-B -0.70 TOR 25.71
VDW 5.51 DIP/CHRG 7.02
Dipole Moment 1.33
Heat of Formation -83.885 kcal/mole;
Strain Energy 29.474
start P2CC
0 * * * * * Energy is minimized within 0.0135 kcal * * * * *
* * * * * MM2 energy is 56.7068 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- 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.
21 C-C SP3-SP3 -0.004 -0.084 -344.400
47 C-H ALIPHATIC -3.205 -150.635 606.300
5 C-C SP2-SP3 0.170 0.850 -71.500
2 C=C SP2-SP2 22.840 45.680 0.000
5 C-H OLEFINIC -3.205 -16.025 69.000
4 ISO (ALKANE) 0.078 0.312
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -135.613 s = 259.400
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 -76.506
Strain Energy (energy+environment corrs.)= 42.447
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 56.71
STR 3.37 BND 15.81
S-B -0.71 TOR 25.71
VDW 5.51 DIP/CHRG 7.02
Dipole Moment 1.33
Incomplete heat of formation -76.506 kcal/mole
end P2CC
generalized constants for angle 1 2 4 36 (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: 0.107
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 1 charge: 0.000
atom # 22 mmtype 2 charge: -0.038
atom # 23 mmtype 2 charge: -0.038
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 1 charge: 0.000
atom # 27 mmtype 1 charge: 0.000
atom # 28 mmtype 1 charge: 0.000
atom # 29 mmtype 2 charge: -0.038
atom # 30 mmtype 2 charge: -0.038
atom # 31 mmtype 1 charge: 0.000
atom # 32 mmtype 1 charge: 0.000
atom # 33 mmtype 1 charge: 0.000
atom # 34 mmtype 1 charge: 0.000
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: 0.038
atom # 71 mmtype 5 charge: 0.038
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: 0.038
atom # 81 mmtype 5 charge: 0.038
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
MMX Energy 52.68
STR 3.13 BND 13.03
S-B -0.71 TOR 25.40
VDW 4.86 DIP/CHRG 6.98
Dipole Moment 1.52
Heat of Formation -76.506 kcal/mole;
Strain Energy 42.447
start P2CT
0 * * * * * Energy is minimized within 0.0135 kcal * * * * *
* * * * * MM2 energy is 52.6762 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 9- 4 does not have programmed enthalpy increments.
* * * * * error - bond 14- 5 does not have programmed enthalpy increments.
21 C-C SP3-SP3 -0.004 -0.084 -344.400
47 C-H ALIPHATIC -3.205 -150.635 606.300
5 C-C SP2-SP3 0.170 0.850 -71.500
2 C=C SP2-SP2 22.840 45.680 0.000
5 C-H OLEFINIC -3.205 -16.025 69.000
4 ISO (ALKANE) 0.078 0.312
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -135.613 s = 259.400
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 -80.537
Strain Energy (energy+environment corrs.)= 38.416
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 52.68
STR 3.13 BND 13.02
S-B -0.71 TOR 25.40
VDW 4.85 DIP/CHRG 6.98
Dipole Moment 1.52
Incomplete heat of formation -80.537 kcal/mole
end P2CT
generalized constants for angle 1 2 4 36 (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: 0.107
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 1 charge: 0.000
atom # 22 mmtype 2 charge: -0.038
atom # 23 mmtype 2 charge: -0.038
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 1 charge: 0.000
atom # 27 mmtype 1 charge: 0.000
atom # 28 mmtype 1 charge: 0.000
atom # 29 mmtype 2 charge: -0.038
atom # 30 mmtype 2 charge: -0.038
atom # 31 mmtype 1 charge: 0.000
atom # 32 mmtype 1 charge: 0.000
atom # 33 mmtype 1 charge: 0.000
atom # 34 mmtype 1 charge: 0.000
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: 0.038
atom # 71 mmtype 5 charge: 0.038
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: 0.038
atom # 81 mmtype 5 charge: 0.038
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
MMX Energy 54.94
STR 3.28 BND 14.36
S-B -0.71 TOR 25.60
VDW 5.43 DIP/CHRG 6.98
Dipole Moment 1.31
Heat of Formation -80.537 kcal/mole;
Strain Energy 38.416
start P2TC
0 * * * * * Energy is minimized within 0.0135 kcal * * * * *
* * * * * MM2 energy is 54.9252 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 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.
21 C-C SP3-SP3 -0.004 -0.084 -344.400
47 C-H ALIPHATIC -3.205 -150.635 606.300
5 C-C SP2-SP3 0.170 0.850 -71.500
2 C=C SP2-SP2 22.840 45.680 0.000
5 C-H OLEFINIC -3.205 -16.025 69.000
4 ISO (ALKANE) 0.078 0.312
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -135.613 s = 259.400
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 -78.288
Strain Energy (energy+environment corrs.)= 40.665
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 54.93
STR 3.28 BND 14.35
S-B -0.71 TOR 25.60
VDW 5.43 DIP/CHRG 6.98
Dipole Moment 1.31
Incomplete heat of formation -78.288 kcal/mole
end P2TC
generalized constants for angle 1 2 4 36 (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: 0.107
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 1 charge: 0.000
atom # 22 mmtype 2 charge: -0.038
atom # 23 mmtype 2 charge: -0.038
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 1 charge: 0.000
atom # 27 mmtype 1 charge: 0.000
atom # 28 mmtype 1 charge: 0.000
atom # 29 mmtype 2 charge: -0.038
atom # 30 mmtype 2 charge: -0.038
atom # 31 mmtype 1 charge: 0.000
atom # 32 mmtype 1 charge: 0.000
atom # 33 mmtype 1 charge: 0.000
atom # 34 mmtype 1 charge: 0.000
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: 0.038
atom # 71 mmtype 5 charge: 0.038
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: 0.038
atom # 81 mmtype 5 charge: 0.038
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
MMX Energy 52.28
STR 3.07 BND 12.07
S-B -0.71 TOR 25.63
VDW 5.27 DIP/CHRG 6.94
Dipole Moment 1.39
Heat of Formation -78.288 kcal/mole;
Strain Energy 40.665
start P2TT
0 * * * * * Energy is minimized within 0.0135 kcal * * * * *
* * * * * MM2 energy is 52.2659 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 9- 4 does not have programmed enthalpy increments.
* * * * * error - bond 14- 5 does not have programmed enthalpy increments.
21 C-C SP3-SP3 -0.004 -0.084 -344.400
47 C-H ALIPHATIC -3.205 -150.635 606.300
5 C-C SP2-SP3 0.170 0.850 -71.500
2 C=C SP2-SP2 22.840 45.680 0.000
5 C-H OLEFINIC -3.205 -16.025 69.000
4 ISO (ALKANE) 0.078 0.312
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -135.613 s = 259.400
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 -80.947
Strain Energy (energy+environment corrs.)= 38.006
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 52.27
STR 3.07 BND 12.08
S-B -0.71 TOR 25.62
VDW 5.27 DIP/CHRG 6.94
Dipole Moment 1.39
Incomplete heat of formation -80.947 kcal/mole
end P2TT
MMX Energy 52.27
STR 3.07 BND 12.08
S-B -0.71 TOR 25.62
VDW 5.27 DIP/CHRG 6.94
Dipole Moment 1.39
Incomplete heat of formation -80.947 kcal/mole
end P2TT
back to up page
|
