ASAM BENZOAT

------------MM2 Minimization-----------Pi System:

1 2 3 4 6 5 7 8

Warning: Some parameters are guessed (Quality = 1).

Iteration 77: Minimization terminated normally because the gradient norm is
less than the minimum gradient norm
Stretch:

0.4941

Bend:

1.4561

Stretch-Bend:
Torsion:
Non-1,4 VDW:
1,4 VDW:
Dipole/Dipole:
Total Energy:

-0.0078
-3.9160
-0.8606
6.1619
5.0522
8.3799 kcal/mol

Calculation completed
------------------------------------

CARTESIAN TABLE

Atom
C(1)
C(2)
C(3)
C(4)
C(5)
C(6)
C(7)
O(8)
O(9)
H(10)
H(11)
H(12)
H(13)
H(14)
H(15)

X ()
44.09
6
39.00
9
47.27
2
60.53
1
65.76
6
57.35
8
79.23
5
83.73
2
87.99
9
83.29
9
37.33
8
28.11
8
43.12
9
66.79
9
61.02
7

Y ()
11.08
4
0.110
0
11.60
9
0.993
5
0.225
1
12.73
4
0.397
1
15.05
8
0.633
7
14.68
2
19.75
8
0.246
9
21.65
1
18.93
9
22.96
0

Z ()
0.085
2
0.147
6
0.250
8
0.121
6
0.113
8
0.214
8
0.246
0
0.453
7
0.151
0
0.007
7
0.171
3
0.253
2
0.443
6
0.218
5
0.406
4

INTERNAL COORDINATE TABLE

Atom
C(1)

Bond
Atom

Bond
Length ()

Angle
Atom

Angle
()

2nd Angle
Atom

2nd
Angle ()

2nd Angle
Type

C(2)

C(1)

13.407

C(3)

C(2)

13.408

C(1)

C(4)

C(3)

13.427

C(2)

C(5)

C(4)

13.471

C(3)

C(6)

C(1)

13.427

C(2)

C(7)

C(5)

13.642

C(4)

O(9)

C(7)

13.564

C(5)

O(8)

C(7)

12.143

C(5)

H(11)

C(1)

11.030

C(2)

H(12)

C(2)

11.027

C(1)

H(13)

C(3)

11.033

C(2)

H(14)

C(4)

11.014

C(3)

H(15)

C(6)

11.031

C(1)

H(10)

O(9)

0.9684

C(7)

1.194.5
49
1.202.3
28
1.208.8
95
1.202.1
85
1.209.7
82
1.223.6
51
1.198.2
14
1.197.1
64
1.202.7
97
1.196.9
72
1.168.5
41
1.173.3
75
1.105.8
80

C(1)

0.0165

Dihedral

C(2)

0.0560

Dihedral

C(3)

-0.0570
1.207.06
4

Dihedral

Dihedral

C(5)

-0.0823
1.178.13
3
1.200.65
1
1.202.65
4
1.200.69
9
1.222.56
4
1.217.73
6

C(5)

-15.886

Dihedral

C(6)
C(4)
O(9)
C(6)
C(3)
C(4)
C(5)

METHANOL
------------MM2 Minimization-----------Warning: Some parameters are guessed (Quality = 1).
Iteration 13: Minimization terminated normally because the gradient norm is
less than the minimum gradient norm
Stretch:

0.0075

Bend:

0.5397

Stretch-Bend:
Torsion:

0.0069
0.0001

Non-1,4 VDW:
1,4 VDW:
Dipole/Dipole:
Total Energy:

0.0000
0.4097
0.0000
0.9638 kcal/mol

Calculation completed
CARTESIAN TABLE

Pro-R

Pro-S
Pro-R
Pro-S
Pro-R
Pro-R
Pro-R

Atom
C(1)
O(2)
H(3)
H(4)
H(5)
H(6)

X ()
0.358
7
10.60
1
0.707
2
0.710
4
0.713
9
13.66
9

Y ()
0.000
4
0.003
1
0.000
2
0.912
3
0.911
4
0.002
1

Z ()
0.165
6
0.154
4
12.21
3
0.362
7
0.363
1
0.755
7

INTERNAL COORDINATE TABLE

Atom
C(1)
O(2)

Bond
Atom

Bond Length
()

C(1)

14.150

Angle
Atom

H(3)

C(1)

11.110

O(2)

H(4)

C(1)

11.110

O(2)

H(5)

C(1)

11.110

O(2)

H(6)

O(2)

0.9610

C(1)

Angle
()

1.067.0
00
1.067.0
00
1.067.0
00
1.069.0
00

2nd Angle
Atom

H(3)
H(3)
H(3)

2nd
Angle ()

1.090.00
0
1.090.00
0
1.800.00
0

TRANSISI
------------MM2 Minimization-----------Warning: The number of ligands attached does not match the geometry of O(9)
Warning: The number of ligands attached does not match the geometry of
H(10)
Warning: The number of ligands attached does not match the geometry of
H(11)
Warning: The number of ligands attached does not match the geometry of
O(12)
Pi System:

1 2 3 4 6 5 7 8

2nd
Angle
Type

Pro-R
Pro-S
Dihedra
l

Note: 1,3 van der Waals interactions are used to compute the energy of angles
around atoms with more than 4 coordinate bonds.
Warning: Some parameters are guessed (Quality = 1).
Iteration 613: Minimization terminated normally because the gradient norm
is less than the minimum gradient norm
Stretch:

89.0861

Bend:

199.0649

Stretch-Bend:

-0.1497

Torsion:

-3.8775

Non-1,4 VDW:

-0.5619

1,4 VDW:

11.7417

Total Energy:

295.3036 kcal/mol

CARTESIAN TABLE
Atom
C(1)
C(2)
C(3)
C(4)
C(5)
C(6)
C(7)
O(8)
O(9)
H(10)
H(11)

X ()
15.85
2
10.57
5
17.46
3
29.57
0
34.96
2
27.96
3
47.27
1
53.61
4
53.62
8
61.87
4
-

Y ()
0.774
5

Z ()
0.523
6

14.90
5

0.480
2

16.38
5

16.21
3

10.74
0

17.56
1

0.354
2

0.753
2
0.388
0

0.210
6
0.217
1
0.087
3
10.09
0
0.541
6
-

0.888
9
19.13
8
0.186
0
14.21
1
-

O(12)
C(13)
H(14)
H(15)
H(16)
H(17)
H(18)
H(19)
H(20)
H(21)

57.13
0
67.39
1
81.28
9
82.09
1
88.42
8
83.27
2
10.20
0
0.063
1
13.15
6
34.86
6
31.88
4

0.422
0
13.49
4
12.48
5
19.22
0
15.63
5
0.195
8
0.650
3

0.932
0
16.06
8
10.60
6
0.179
1
18.53
0
0.761
2
14.62
7

19.54
3

0.368
8

22.26
0

24.49
6

12.23
9
0.367
8

27.12
1
12.40
5

INTERNAL COORDINATE TABLE

Atom
C(1)
C(2)
C(3)
C(4)
C(5)
C(6)
C(7)
O(9)
H(11)
O(12)
H(10)
C(13)
O(8)

Bond
Atom

Bond
Length
()

Angle
Atom

Angle ()

2nd Angle
Atom

2nd Angle
()

2nd Angle
Type

C(1)
C(2)
C(3)
C(4)
C(1)
C(5)
C(7)
O(9)
O(9)
O(12)
O(12)
C(7)

13.412
13.410
13.426
13.471
13.428
13.637
14.787
10.119
20.072
0.9957
14.967
12.122

C(1)
C(2)
C(3)
C(2)
C(4)
C(5)
C(7)
C(7)
O(9)
O(9)
C(5)

1.195.822
1.201.509
1.207.175
1.202.244
1.207.319
1.226.859
1.119.675
1.541.776
494.958
1.115.269
1.207.714

C(1)
C(2)
C(3)
C(6)
C(4)
C(5)
C(5)
C(7)
C(7)
O(9)

-0.0665
-0.0041
0.0852
1.205.887
1.796.493
-747.011
-1.113.363
475.400
-549.870
1.165.413

Dihedral
Dihedral
Dihedral
Pro-R
Dihedral
Dihedral
Dihedral
Dihedral
Dihedral
Pro-R

H(17)
H(18)
H(19)
H(20)
H(21)
H(14)
H(15)
H(16)

C(1)
C(2)
C(3)
C(4)
C(6)
C(13)
C(13)
C(13)

11.030
11.029
11.031
11.031
11.023
11.122
11.122
11.123

C(2)
C(1)
C(2)
C(3)
C(1)
O(12)
O(12)
O(12)

1.197.192
1.202.391
1.198.092
1.175.702
1.175.818
1.083.865
1.084.774
1.091.221

C(6)
C(3)
C(4)
C(5)
C(5)
O(9)
H(14)
H(14)

1.200.564
1.201.787
1.200.399
1.217.123
1.217.726
-535.419
1.102.992
1.103.017

Note: Due to high VDW interactions, some terms were not computed.
Calculation completed
-----------------------------------METIL BENZOAT
------------MM2 Minimization-----------Pi System:

1 2 3 4 6 5 7 8

Warning: Some parameters are guessed (Quality = 1).

Iteration 162: Minimization terminated normally because the gradient norm
is less than the minimum gradient norm
Stretch:

1.2150

Bend:

9.0436

Stretch-Bend:
Torsion:

0.2393
-3.9077

Non-1,4 VDW:
1,4 VDW:
Dipole/Dipole:
Total Energy:

2.8664
9.7861
4.5038
23.7465 kcal/mol

Calculation completed
-----------------------------------Atom
C(1)
C(2)

X ()
41.02
5
34.81
3

Y ()

Z ()

16.24
9

0.191
2

0.449
1

0.348
3

Pro-S
Pro-S
Pro-R
Pro-R
Pro-S
Dihedral
Pro-R
Pro-S

C(3)
C(4)
C(5)
C(6)
C(7)
O(8)
O(9)
C(10)
H(11)
H(12)
H(13)
H(14)
H(15)
H(16)
H(17)
H(18)

Atom

42.12
2
55.41
2
61.95
8
54.31
5
75.49
0
79.52
5
85.47
9
83.73
4
93.73
2
77.26
3
80.29
5
35.15
1
23.90
6
37.10
9
60.32
2
58.56
7

Bond
Atom

0.672
5
0.616
1
0.550
7
16.66
2
0.677
4
18.20
4
0.263
2
16.52
3
21.18
5
20.05
7
19.52
9

0.315
5
0.126
8
0.037
0
0.003
5
0.234
3
0.349
4
0.326
2
0.257
9
0.410
0
10.90
7
0.756
3

25.58
5

0.216
8

0.405
7
16.47
1
15.93
6

0.503
0

26.77
5

0.445
7
0.123
0
0.117
7

Bond
Length ()

Angle
Atom

Angle ()

2nd
Angle
Atom

2nd
Angle
()

2nd Angle
Type

C(1)
C(2)

C(1)

13.390

C(3)

C(2)

13.391

C(1)

C(4)

C(3)

13.436

C(2)

C(5)

C(4)

13.479

C(3)

C(6)

C(1)

13.428

C(2)

C(7)

C(5)

13.733

C(4)

O(9)

C(7)

13.751

C(5)

O(8)

C(7)

12.176

C(5)

C(10)

O(9)

14.017

C(7)

H(14)

C(1)

11.033

C(2)

H(15)

C(2)

11.025

C(1)

H(16)

C(3)

11.037

C(2)

H(17)

C(4)

10.939

C(3)

H(18)

C(6)

11.037

C(1)

H(11)

C(10)

11.136

O(9)

H(12)

C(10)

11.123

O(9)

H(13)

C(10)

11.123

O(9)

1.186.43
1
1.205.45
3
1.222.60
8
1.201.71
4
1.251.57
8
1.314.74
1
1.152.57
5
1.257.40
3
1.195.55
3
1.206.64
6
1.192.64
8
1.140.18
9
1.151.39
8
1.072.43
2
1.105.39
7
1.105.36
7

C(1)

0.0921

Dihedral

C(2)

0.0361

Dihedral

C(3)

-0.0873
1.190.0
62

Dihedral

-0.5619
1.132.6
83

Dihedral

-14.200
1.202.7
33
1.206.9
22
1.201.9
00
1.237.1
99
1.223.1
69
1.776.4
33
1.066.8
24
1.067.8
96

Dihedral

C(6)
C(4)
O(9)
C(5)
C(6)
C(3)
C(4)
C(5)
C(5)
C(7)
H(11)
H(11)

Pro-R

Pro-S

Pro-R
Pro-R
Pro-R
Pro-R
Pro-R
Dihedral
Pro-S
Pro-R

AIR
------------MM2 Minimization-----------Warning: Some parameters are guessed (Quality = 1).
Iteration 7: Minimization terminated normally because the gradient norm is
less than the minimum gradient norm
Stretch:

0.0000

Bend:

0.0289

Stretch-Bend:
Torsion:
Non-1,4 VDW:

0.0000
0.0000
0.0000

1,4 VDW:
Dipole/Dipole:
Total Energy:

0.0000
0.0000
0.0289 kcal/mol

Calculation completed
-----------------------------------Atom
O(1)
H(2)
H(3)

X ()
0.243
8
0.698
2
0.470
3

Y ()
0.006
2
0.004
3
0.004
3

Z ()
0.310
4
0.313
9
0.604
0

Ato
m
O(1)
H(2)

Bond
Atom

Bond Length
()

O(1)

0.9420

H(3)

O(1)

0.9420

Angle
Atom

H(2)

Angle
()

1.037.0
00

2nd
Angle
Atom

2nd
Angle
()

2nd
Angle
Type