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1.

GAMBAR ETILENAMINA

H6
H8
H1

C1
C2
N6
H4

H9

H7

2. SHOW MEASUREMENS
PANJANG IKATAN
C(1)-C(2)
1.523
C(1)-H(3)
1.113
C(1)-H(4)
1.113
C(1)-H(5)
1.113
C(2)-N(6)
1.468
C(2)-H(7)
1.113
C(2)-H(8)
1.113
N(6)-H(9)
1.020
N(6)-H(10) 1.020

1.523
1.113
1.113
1.113
1.468
1.113
1.113
1.020
1.020

SUDUT IKATAN
C(1)-C(2)
1.532 1.523
C(1)-H(3)
1.114 1.113
C(1)-H(4)
1.114 1.113
C(1)-H(5)
1.114 1.113
C(2)-N(6)
1.472 1.468
C(2)-H(7)
1.115 1.113
C(2)-H(8)
1.115 1.113
N(6)-H(9)
1.020 1.020
N(6)-H(10) 1.020 1.020
C(2)-C(1)-H(3) 110.998
110.000
C(2)-C(1)-H(4) 110.962
110.000
C(2)-C(1)-H(5) 111.025
110.000
H(3)-C(1)-H(4) 107.879
109.000
H(3)-C(1)-H(5) 107.921
109.000
H(4)-C(1)-H(5) 107.914
109.000
C(1)-C(2)-N(6) 110.841
109.500
C(1)-C(2)-H(7) 110.596
109.410
C(1)-C(2)-H(8) 110.224
109.410

SUDUT DIHEDRAL
H(3)-C(1)-C(2)-N(6) -179.368
H(3)-C(1)-C(2)-H(7) 59.954
H(3)-C(1)-C(2)-H(8) -59.669
H(4)-C(1)-C(2)-N(6) 60.676
H(4)-C(1)-C(2)-H(7) -59.995
H(4)-C(1)-C(2)-H(8) -179.553
H(5)-C(1)-C(2)-N(6) -59.336
H(5)-C(1)-C(2)-H(7) 180.000
H(5)-C(1)-C(2)-H(8) 60.375
C(1)-C(2)-N(6)-H(9) 177.133
C(1)-C(2)-N(6)-H(10)
59.969
C(1)-C(2)-N(6)-Lp(11)
61.562
H(7)-C(2)-N(6)-H(9) -61.085
H(7)-C(2)-N(6)-H(10)
178.266
H(7)-C(2)-N(6)-Lp(11)
60.207
H(8)-C(2)-N(6)-H(9) 56.206
H(8)-C(2)-N(6)-H(10)
60.968
H(8)-C(2)-N(6)-Lp(11)
177.528

N(6)-C(2)-H(7) 108.730
108.800
N(6)-C(2)-H(8) 108.157
108.800
H(7)-C(2)-H(8) 108.213
109.400
C(2)-N(6)-H(9) 110.843
109.470
C(2)-N(6)-H(10) 110.864
109.470
C(2)-N(6)-Lp(11)110.983
109.200
H(9)-N(6)-H(10)
105.788
104.500
H(9)-N(6)-Lp(11) 109.016
108.000
H(10)-N(6)-Lp(11) 109.194
108.000

3. MINIMIZE ENERGY
Adding lone pairs to N(6) N(6)
Note: Some parameters are not finalized (Quality = 3).
Iteration 0 Steric
Energy 1.281 RMS
Gradient 4.209
C(1)-C(2)
1.523
C(1)-H(3)
1.113
C(1)-H(4)
1.113
C(1)-H(5)
1.113
C(2)-N(6)
1.468
C(2)-H(7)
1.113
C(2)-H(8)
1.113
N(6)-H(9)
1.020

Iteration 2 Steric Energy


0.840 RMS Gradient
1.804 RMS Move 0.0073
C(1)-C(2)
1.523
C(1)-H(3)
1.113
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.459
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.013

Iteration 3 Steric Energy


0.792 RMS Gradient
1.734 RMS Move 0.0025
C(1)-C(2)
1.525
C(1)-H(3)
1.115
C(1)-H(4)
1.116
C(1)-H(5)
1.115
C(2)-N(6)
1.471
C(2)-H(7)
1.113
C(2)-H(8)
1.115
N(6)-H(9)
1.022

N(6)-H(10)

1.020

N(6)-H(10)

1.027

N(6)-H(10)

1.014

Iteration 4 Steric
Energy 0.735 RMS
Gradient 1.719 RMS
Move 0.0036
C(1)-C(2)
1.530
C(1)-H(3)
1.113
C(1)-H(4)
1.115
C(1)-H(5)
1.115
C(2)-N(6)
1.472
C(2)-H(7)
1.116
C(2)-H(8)
1.116
N(6)-H(9)
1.020
N(6)-H(10)
1.018

Iteration 5 Steric Energy


0.702 RMS Gradient
0.978 RMS Move 0.0019

Iteration 6 Steric Energy


0.692 RMS Gradient
1.029 RMS Move 0.0011

C(1)-C(2)
C(1)-H(3)
C(1)-H(4)
C(1)-H(5)
C(2)-N(6)
C(2)-H(7)
C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

C(1)-C(2)
C(1)-H(3)
C(1)-H(4)
C(1)-H(5)
C(2)-N(6)
C(2)-H(7)
C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

Iteration 7 Steric Energy


0.683 RMS Gradient
0.767 RMS Move 0.0007

Iteration 8 Steric
Energy 0.678 RMS
Gradient 0.364 RMS
Move 0.0005
C(1)-C(2)
1.531
C(1)-H(3)
1.114
C(1)-H(4)
1.115
C(1)-H(5)
1.115
C(2)-N(6)
1.472
C(2)-H(7)
1.115
C(2)-H(8)
1.114
N(6)-H(9)
1.019
N(6)-H(10)
1.022

Iteration 9 Steric
Energy 0.676 RMS
Gradient 0.377 RMS
Move 0.0004
C(1)-C(2)
1.531
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.470
C(2)-H(7)
1.116
C(2)-H(8)
1.115
N(6)-H(9)
1.019
N(6)-H(10)
1.021

Iteration 11 Steric
Energy 0.668 RMS
Gradient 0.205 RMS
Move 0.0007
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.115

Iteration 12 Steric
Energy 0.665 RMS
Gradient 0.418 RMS
Move 0.0020
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.471
C(2)-H(7)
1.115

C(1)-C(2)
C(1)-H(3)
C(1)-H(4)
C(1)-H(5)
C(2)-N(6)
C(2)-H(7)
C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

1.532
1.114
1.115
1.115
1.472
1.116
1.115
1.019
1.024

Iteration 10 Steric
Energy 0.672 RMS
Gradient 0.335 RMS
Move 0.0007
C(1)-C(2)
1.531
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.471
C(2)-H(7)
1.115

1.534
1.114
1.115
1.115
1.467
1.120
1.119
1.018
1.019

1.533
1.116
1.115
1.115
1.470
1.118
1.117
1.021
1.020

C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

1.115
1.020
1.019

C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

1.115
1.020
1.020

C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

1.115
1.019
1.020

Iteration 13 Steric
Energy 0.663 RMS
Gradient 0.246 RMS
Move 0.0009
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.019

Iteration 14 Steric
Energy 0.658 RMS
Gradient 0.431 RMS
Move 0.0024
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.019

Iteration 15 Steric
Energy 0.657 RMS
Gradient 0.318 RMS
Move 0.0010
C(1)-C(2)
1.534
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.116
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.019

Iteration 16 Steric
Energy 0.656 RMS
Gradient 0.297 RMS
Move 0.0004
C(1)-C(2)
1.533
C(1)-H(3)
1.115
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.471
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.019
N(6)-H(10)
1.020

Iteration 17 Steric
Energy 0.654 RMS
Gradient 0.281 RMS
Move 0.0004
C(1)-C(2)
1.532
C(1)-H(3)
1.115
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.020

Iteration 18 Steric
Energy 0.653 RMS
Gradient 0.305 RMS
Move 0.0007
C(1)-C(2)
1.533
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.021
N(6)-H(10)
1.020

Iteration 19 Steric
Energy 0.652 RMS
Gradient 0.284 RMS
Move 0.0005
C(1)-C(2)
1.533
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.471
C(2)-H(7)
1.116

Iteration 20 Steric
Energy 0.651 RMS
Gradient 0.135 RMS
Move 0.0003
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.471
C(2)-H(7)
1.116

Iteration 21 Steric
Energy 0.650 RMS
Gradient 0.125 RMS
Move 0.0002
C(1)-C(2)
1.532
C(1)-H(3)
1.115
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.471
C(2)-H(7)
1.115

C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

1.115
1.019
1.019

C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

1.116
1.019
1.020

C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

1.115
1.020
1.020

Iteration 22 Steric
Energy 0.650 RMS
Gradient 0.172 RMS
Move 0.0004
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.020

Iteration 23 Steric
Energy 0.649 RMS
Gradient 0.213 RMS
Move 0.0007
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.471
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.020

Iteration 24 Steric
Energy 0.649 RMS
Gradient 0.238 RMS
Move 0.0007
C(1)-C(2)
1.532
C(1)-H(3)
1.115
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.116
C(2)-H(8)
1.116
N(6)-H(9)
1.020
N(6)-H(10)
1.020

Iteration 25 Steric
Energy 0.648 RMS
Gradient 0.262 RMS
Move 0.0007
C(1)-C(2)
1.532
C(1)-H(3)
1.115
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.020

Iteration 26 Steric
Energy 0.647 RMS
Gradient 0.278 RMS
Move 0.0007
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.115
C(1)-H(5)
1.115
C(2)-N(6)
1.471
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.020

Iteration 27 Steric
Energy 0.645 RMS
Gradient 0.130 RMS
Move 0.0007
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.115
C(2)-N(6)
1.471
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.019

Iteration 28 Steric
Energy 0.644 RMS
Gradient 0.308 RMS
Move 0.0021
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114

Iteration 29 Steric
Energy 0.642 RMS
Gradient 0.194 RMS
Move 0.0009
C(1)-C(2)
1.532
C(1)-H(3)
1.115
C(1)-H(4)
1.114
C(1)-H(5)
1.113

Iteration 30 Steric
Energy 0.641 RMS
Gradient 0.206 RMS
Move 0.0007
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114

C(2)-N(6)
C(2)-H(7)
C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

1.472
1.115
1.115
1.020
1.020

Iteration 31 Steric
Energy 0.640 RMS
Gradient 0.247 RMS
Move 0.0007
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.471
C(2)-H(7)
1.116
C(2)-H(8)
1.116
N(6)-H(9)
1.020
N(6)-H(10)
1.020

C(2)-N(6)
C(2)-H(7)
C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

1.471
1.115
1.115
1.020
1.020

Iteration 32 Steric
Energy 0.640 RMS
Gradient 0.167 RMS
Move 0.0003
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.019
N(6)-H(10)
1.019

Iteration 34 Steric Energy 0.640


RMS Gradient 0.082 RMS Move
0.0001
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.471
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.020

The steric energy for frame 35: 0.640 kcal/mole

Parameters: Method= Best Estimate


Boiling Point: 310.082 K

1.471
1.115
1.115
1.020
1.020

Iteration 33 Steric
Energy 0.640 RMS
Gradient 0.067 RMS
Move 0.0001
C(1)-C(2)
1.532
C(1)-H(3)
1.114
C(1)-H(4)
1.114
C(1)-H(5)
1.114
C(2)-N(6)
1.472
C(2)-H(7)
1.115
C(2)-H(8)
1.115
N(6)-H(9)
1.020
N(6)-H(10)
1.020

Iteration 34: Minimization terminated


normally because the gradient norm is
less than the minimum gradient norm
Stretch:
0.0357
Bend:
0.2237
Stretch-Bend:
0.0185
Torsion:
-0.1530
Non-1,4 VDW:
-0.1814
1,4 VDW:
0.6963
Dipole/Dipole: 0.0000
Total:
0.6398

4. COMPUTER PROPERTIES

Property Server: ChemPropPro

C(2)-N(6)
C(2)-H(7)
C(2)-H(8)
N(6)-H(9)
N(6)-H(10)

Property Server: ChemPropStd


Molecular Weight: 45.0845 Atomic Mass Units
Property Server: Topology Indices
Balaban Index: 47