TIME: 15:30:55 DATE: 26-Jun-97
Allinger MM2(87) Force Field $Date: 1996/05/13 21:06:4
Input filename: linear_hydrocarbons/mm2/c4.dat
Output filename: linear_hydrocarbons/mm2/c4.out
BOND LENGTHS AND STRETCH ENERGIES 13 Stretch interactions present
---------------------------------
Atom Numbers Force Const Length (Angstroms) Energy
Ideal Actual kJ/mol Select Alts Comments FF Line
1 11 4.4000 1.5230 1.5344 0.169 O1 1 a C-C 61
1 4 4.4000 1.5230 1.5366 0.238 O1 1 a C-C 61
1 2 4.6000 1.1130 1.1163 0.015 O1 0 H-C(sp3) 65
1 3 4.6000 1.1130 1.1163 0.015 O1 0 H-C(sp3) 65
4 7 4.4000 1.5230 1.5344 0.169 O1 1 a C-C 61
4 5 4.6000 1.1130 1.1163 0.015 O1 0 H-C(sp3) 65
4 6 4.6000 1.1130 1.1163 0.015 O1 0 H-C(sp3) 65
7 8 4.6000 1.1130 1.1148 0.004 O1 0 H-C(sp3) 65
7 9 4.6000 1.1130 1.1144 0.003 O1 0 H-C(sp3) 65
7 10 4.6000 1.1130 1.1144 0.003 O1 0 H-C(sp3) 65
11 12 4.6000 1.1130 1.1148 0.004 O1 0 H-C(sp3) 65
11 13 4.6000 1.1130 1.1144 0.003 O1 0 H-C(sp3) 65
11 14 4.6000 1.1130 1.1144 0.003 O1 0 H-C(sp3) 65
ANGLES, BEND AND STRETCH BEND ENERGIES 24 Bend interactions present
--------------------------------------
Atom Numbers Force Consts Angle Energy (kJ/mol)
KBnd1 KSBnd Ideal Actual EBnd ESBnd Select Alts Comments FF Line
11 1 4 0.450 0.120 109.500 111.841 0.226 0.074 O1 0 C-C(H2)-C 234
11 1 2 0.360 0.090 109.410 109.237 0.001 -0.002 O1 0 C-C(H)-H 238
4 1 2 0.360 0.090 109.410 109.545 0.001 0.002 O1 0 C-C(H)-H 238
11 1 3 0.360 0.090 109.410 109.242 0.001 -0.002 O1 0 C-C(H)-H 238
4 1 3 0.360 0.090 109.410 109.542 0.001 0.002 O1 0 C-C(H)-H 238
2 1 3 0.320 0.000 109.400 107.325 0.126 0.000 O1 0 H-C-H 233
1 4 7 0.450 0.120 109.500 111.836 0.225 0.074 O1 0 C-C(H2)-C 234
1 4 5 0.360 0.090 109.410 109.544 0.001 0.002 O1 0 C-C(H)-H 238
7 4 5 0.360 0.090 109.410 109.242 0.001 -0.002 O1 0 C-C(H)-H 238
1 4 6 0.360 0.090 109.410 109.546 0.001 0.002 O1 0 C-C(H)-H 238
7 4 6 0.360 0.090 109.410 109.240 0.001 -0.002 O1 0 C-C(H)-H 238
5 4 6 0.320 0.000 109.400 107.323 0.127 0.000 O1 0 H-C-H 233
4 7 8 0.360 0.090 110.000 111.027 0.035 0.011 O1 0 C-C(H2)-H 237
4 7 9 0.360 0.090 110.000 111.151 0.044 0.012 O1 0 C-C(H2)-H 237
8 7 9 0.320 0.000 109.000 107.690 0.050 0.000 O1 0 H-C(H)-H 232
4 7 10 0.360 0.090 110.000 111.152 0.044 0.012 O1 0 C-C(H2)-H 237
8 7 10 0.320 0.000 109.000 107.691 0.050 0.000 O1 0 H-C(H)-H 232
9 7 10 0.320 0.000 109.000 107.970 0.031 0.000 O1 0 H-C(H)-H 232
1 11 12 0.360 0.090 110.000 111.025 0.035 0.011 O1 0 C-C(H2)-H 237
1 11 13 0.360 0.090 110.000 111.146 0.043 0.012 O1 0 C-C(H2)-H 237
12 11 13 0.320 0.000 109.000 107.692 0.050 0.000 O1 0 H-C(H)-H 232
1 11 14 0.360 0.090 110.000 111.150 0.044 0.012 O1 0 C-C(H2)-H 237
12 11 14 0.320 0.000 109.000 107.693 0.050 0.000 O1 0 H-C(H)-H 232
13 11 14 0.320 0.000 109.000 107.975 0.031 0.000 O1 0 H-C(H)-H 232
DIHEDRAL ANGLES AND TORSIONAL ENERGIES 27 Torsion interactions present
--------------------------------------
Atom Numbers Force Consts Angle Energy
V1 V2 V3 kJ/mol Select Alts Comments FF Line
1 4 7 8 0.000 0.000 0.267 180.0 0.000 O1 0 C-C-C-H 634
1 4 7 9 0.000 0.000 0.267 -60.2 0.000 O1 0 C-C-C-H 634
1 4 7 10 0.000 0.000 0.267 60.1 0.000 O1 0 C-C-C-H 634
2 1 11 12 0.000 0.000 0.237 -58.6 0.001 O1 1 a H-C-C-H 632
2 1 11 13 0.000 0.000 0.237 61.3 0.001 O1 1 a H-C-C-H 632
2 1 11 14 0.000 0.000 0.237 -178.5 0.002 O1 1 a H-C-C-H 632
2 1 4 7 0.000 0.000 0.267 58.7 0.001 O1 0 C-C-C-H 634
2 1 4 5 0.000 0.000 0.237 180.0 0.000 O1 1 a H-C-C-H 632
2 1 4 6 0.000 0.000 0.237 -62.6 0.004 O1 1 a H-C-C-H 632
3 1 11 12 0.000 0.000 0.237 58.5 0.001 O1 1 a H-C-C-H 632
3 1 11 13 0.000 0.000 0.237 178.4 0.002 O1 1 a H-C-C-H 632
3 1 11 14 0.000 0.000 0.237 -61.3 0.001 O1 1 a H-C-C-H 632
3 1 4 7 0.000 0.000 0.267 -58.8 0.001 O1 0 C-C-C-H 634
3 1 4 5 0.000 0.000 0.237 62.5 0.004 O1 1 a H-C-C-H 632
3 1 4 6 0.000 0.000 0.237 180.0 0.000 O1 1 a H-C-C-H 632
4 1 11 12 0.000 0.000 0.267 180.0 0.000 O1 0 C-C-C-H 634
4 1 11 13 0.000 0.000 0.267 -60.2 0.000 O1 0 C-C-C-H 634
4 1 11 14 0.000 0.000 0.267 60.1 0.000 O1 0 C-C-C-H 634
5 4 1 11 0.000 0.000 0.267 -58.8 0.001 O1 0 C-C-C-H 634
5 4 7 8 0.000 0.000 0.237 58.5 0.001 O1 1 a H-C-C-H 632
5 4 7 9 0.000 0.000 0.237 178.4 0.002 O1 1 a H-C-C-H 632
5 4 7 10 0.000 0.000 0.237 -61.3 0.001 O1 1 a H-C-C-H 632
6 4 1 11 0.000 0.000 0.267 58.7 0.001 O1 0 C-C-C-H 634
6 4 7 8 0.000 0.000 0.237 -58.6 0.001 O1 1 a H-C-C-H 632
6 4 7 9 0.000 0.000 0.237 61.3 0.001 O1 1 a H-C-C-H 632
6 4 7 10 0.000 0.000 0.237 -178.4 0.002 O1 1 a H-C-C-H 632
7 4 1 11 0.200 0.270 0.093 180.0 0.000 O1 1 a C-C-C-C 635
NONBONDED DISTANCES AND ENERGIES 54 Nonbonded interactions present
--------------------------------
ATOM NUMBERS CONST 1 CONST 2 CHARGE* DISTANCE ENERGY (kJ/mol)
EVDW ECHARGE
1 8 3.3400 0.0460 0.0000 3.430 -0.221 0.000
1 9 3.3400 0.0460 0.0000 2.777 0.401 0.000
1 10 3.3400 0.0460 0.0000 2.776 0.402 0.000
2 5 3.0000 0.0470 0.0000 2.938 -0.226 0.000
2 6 3.0000 0.0470 0.0000 2.435 0.692 0.000
2 7 3.3400 0.0460 0.0000 2.744 0.528 0.000
2 8 3.0000 0.0470 0.0000 3.679 -0.117 0.000
2 9 3.0000 0.0470 0.0000 2.586 0.114 0.000
2 10 3.0000 0.0470 0.0000 3.066 -0.227 0.000
2 12 3.0000 0.0470 0.0000 2.426 0.743 0.000
2 13 3.0000 0.0470 0.0000 2.442 0.651 0.000
2 14 3.0000 0.0470 0.0000 2.946 -0.227 0.000
3 5 3.0000 0.0470 0.0000 2.434 0.695 0.000
3 6 3.0000 0.0470 0.0000 2.938 -0.226 0.000
3 7 3.3400 0.0460 0.0000 2.744 0.526 0.000
3 8 3.0000 0.0470 0.0000 3.680 -0.117 0.000
3 9 3.0000 0.0470 0.0000 3.067 -0.227 0.000
3 10 3.0000 0.0470 0.0000 2.586 0.114 0.000
3 12 3.0000 0.0470 0.0000 2.425 0.745 0.000
3 13 3.0000 0.0470 0.0000 2.946 -0.227 0.000
3 14 3.0000 0.0470 0.0000 2.443 0.648 0.000
4 12 3.3400 0.0460 0.0000 3.430 -0.221 0.000
4 13 3.3400 0.0460 0.0000 2.777 0.401 0.000
4 14 3.3400 0.0460 0.0000 2.776 0.403 0.000
5 8 3.0000 0.0470 0.0000 2.425 0.745 0.000
5 9 3.0000 0.0470 0.0000 2.946 -0.227 0.000
5 10 3.0000 0.0470 0.0000 2.443 0.648 0.000
5 11 3.3400 0.0460 0.0000 2.744 0.525 0.000
5 12 3.0000 0.0470 0.0000 3.680 -0.117 0.000
5 13 3.0000 0.0470 0.0000 3.067 -0.227 0.000
5 14 3.0000 0.0470 0.0000 2.586 0.114 0.000
6 8 3.0000 0.0470 0.0000 2.426 0.743 0.000
6 9 3.0000 0.0470 0.0000 2.442 0.650 0.000
6 10 3.0000 0.0470 0.0000 2.946 -0.227 0.000
6 11 3.3400 0.0460 0.0000 2.744 0.528 0.000
6 12 3.0000 0.0470 0.0000 3.680 -0.117 0.000
6 13 3.0000 0.0470 0.0000 2.586 0.114 0.000
6 14 3.0000 0.0470 0.0000 3.066 -0.227 0.000
7 11 3.8000 0.0440 0.0000 3.910 -0.210 0.000
7 12 3.3400 0.0460 0.0000 4.659 -0.057 0.000
7 13 3.3400 0.0460 0.0000 4.202 -0.101 0.000
7 14 3.3400 0.0460 0.0000 4.202 -0.101 0.000
8 11 3.3400 0.0460 0.0000 4.659 -0.057 0.000
8 12 3.0000 0.0470 0.0000 5.496 -0.012 0.000
8 13 3.0000 0.0470 0.0000 4.842 -0.025 0.000
8 14 3.0000 0.0470 0.0000 4.842 -0.025 0.000
9 11 3.3400 0.0460 0.0000 4.202 -0.101 0.000
9 12 3.0000 0.0470 0.0000 4.842 -0.025 0.000
9 13 3.0000 0.0470 0.0000 4.402 -0.044 0.000
9 14 3.0000 0.0470 0.0000 4.701 -0.030 0.000
10 11 3.3400 0.0460 0.0000 4.202 -0.101 0.000
10 12 3.0000 0.0470 0.0000 4.842 -0.025 0.000
10 13 3.0000 0.0470 0.0000 4.701 -0.030 0.000
10 14 3.0000 0.0470 0.0000 4.403 -0.044 0.000
1
TIME: 15:30:55 DATE: 26-Jun-97
** MacroModel BatchMin Version 5.5 ******************
* *
* *
* *
* *
* *
* *
* *
* *
* *
* *
* *
* *
* *
* *
* *
* *
******************************************************
* *
* Input Structure Name: *
* *
* Input Datafile Name: *
* linear_hydrocarbons/mm2/c4.dat *
* *
******************************* Columbia University **
Allinger MM2(87) Force Field $Date: 1996/05/13 21:06:4
N.L. Allinger, JACS, 99, 8127 (1977); Parameters from NLA (6/87)
Energy Equations in Use:
-----------------------
Bond Length - 2: MM2 Anharmonic stretch
Bond Angle - 2: MM2 Harmonic bend with sextic term
Stretch-Bend - 1: Linear in distance and angle, one Ksb
Bend-Bend - 0: None
Torsion-Stretch - 0: None
Torsional - 1: 1-3 Fold cosine function
Out-of-plane (OPB) - 1: Cosine mimic of harmonic out-of-plane
Van der Waals - 4: MM2 Softcut Buckingham
1,4-Van der Waals - 4: multiplier 1.00
1,4-Electrostatics - 4: multiplier 1.00
Electrostatic (chg-chg) - 1: Point charge with constant dielectric
Electrostatic (chg-mult)- 0: None
Hydrogen-Bonding - 1: Angle-independent 10,12-Lennard Jones
Fixed Atoms - 1: Harmonic anchoring
Alternative parameter sets selected:
Number Label Description
1 "a" MM2 hydrocarbon params
2 "b" Kroon-Battenburg Lp params
3 "L" Z0 is lithium
Parameter qualifier sets selected:
Column Label Description
1 "O" Original MM2 Parameters
1 "M" Modified MM2 Parameters
1 "A" Added parameters
2 "1" High quality parameters
2 "2" Tentative value parameters
2 "3" Low quality parameters
Total energy: 0.908509E+01 kJ/mol ( 0.217139E+01 kcal/mol )
Force-field terms: 0.908509E+01 kJ/mol ( 0.217139E+01 kcal/mol )
Stretch: 0.655616E+00 kJ/mol ( 0.156696E+00 kcal/mol )
Bend: 0.121737E+01 kJ/mol ( 0.290957E+00 kcal/mol )
Proper torsion: 0.306605E-01 kJ/mol ( 0.732803E-02 kcal/mol )
Out-of-plane: 0.000000E+00 kJ/mol ( 0.000000E+00 kcal/mol )
Stretch-bend: 0.218976E+00 kJ/mol ( 0.523366E-01 kcal/mol )
Van der Waals: 0.696247E+01 kJ/mol ( 0.166407E+01 kcal/mol )
Electrostatic: 0.000000E+00 kJ/mol ( 0.000000E+00 kcal/mol )
Hydrogen bonding: 0.000000E+00 kJ/mol ( 0.000000E+00 kcal/mol )
Maximum van der Waals distance = 7.0 Angstroms
Maximum electrostatic distance = 12.0 Angstroms
Maximum hydrogen bond distance = 4.0 Angstroms
Dipole moment of total system = 0.000 Debyes
Molecular dielectric constant = 1.00
1
Time: 15:30:55 Date: 26-Jun-97
Connection Table
----------------
Atomic Charges, Coordinates and Connectivity
--------------------------------------------
Atom Charges Coordinates Residue Attached Atoms & Bonds
Type Number QQ QM X Y Z
C3 ( 1) 0.000 0.000 -0.2564 0.3989 -0.0012 UNK 0 11- 4- 2- 3-
H1 ( 2) 0.000 0.000 0.3310 0.0190 -0.8711 UNK 0 1-
H1 ( 3) 0.000 0.000 0.2358 0.0163 0.9248 UNK 0 1-
C3 ( 4) 0.000 0.000 -1.6943 -0.1374 -0.0783 UNK 0 1- 7- 5- 6-
H1 ( 5) 0.000 0.000 -2.2815 0.2419 0.7921 UNK 0 4-
H1 ( 6) 0.000 0.000 -2.1867 0.2458 -1.0039 UNK 0 4-
C3 ( 7) 0.000 0.000 -1.7317 -1.6714 -0.0836 UNK 0 4- 8- 9- 10-
H1 ( 8) 0.000 0.000 -2.7803 -2.0457 -0.1394 UNK 0 7-
H1 ( 9) 0.000 0.000 -1.1778 -2.0841 -0.9581 UNK 0 7-
H1 ( 10) 0.000 0.000 -1.2722 -2.0881 0.8422 UNK 0 7-
C3 ( 11) 0.000 0.000 -0.2188 1.9329 0.0031 UNK 0 1- 12- 13- 14-
H1 ( 12) 0.000 0.000 0.8298 2.3071 0.0599 UNK 0 11-
H1 ( 13) 0.000 0.000 -0.6771 2.3489 -0.9237 UNK 0 11-
H1 ( 14) 0.000 0.000 -0.7737 2.3463 0.8766 UNK 0 11-
Total QQ charge on system = 0.000
Total QM charge on system = 0.000
