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C3H7NO3
Exact Mass: 105,04
Mol. Wt.: 105,09
m/e: 105,04 (100,0%), 106,05 (3,4%)
C, 34.29; H, 6.71; N, 13.33; O, 45.67
A B C
Gambar. Analisis 3D pada molekul Serin model Ball and Stick. (a) molekul
Serin terdiri dari 3 buah atom O (bola merah), 7 buah atom H (bola
putih), atom N (bola biru), dan 3 buah atom C (bola abu-abu), (b)
molekul Serin dengan 5 Pasang Elektron Bebas (PEB, bola pink)
------------MM2 Properties------------
Warning: Some parameters are guessed (Quality = 1).
Stretch: 0.0000
Bend: 0.0016
Stretch-Bend: -0.0000
Torsion: 0.0000
Non-1,4 VDW: -1.5424
1,4 VDW: 1.3820
Total: -0.1588
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond Length R(0) K(S) Energy
N-C 1.446 1.4460 5.0000 0.0000 N(1)-C(4)
N-H 1.028 1.0280 5.0000 0.0000 N(1)-H(2)
N-H 1.028 1.0280 5.0000 0.0000 N(1)-H(3)
N-Lp 0.686 0.6860 5.0000 0.0000 N(1)-
Lp(15)
C-C 1.540 1.5400 5.0000 0.0000 C(4)-C(6)
C-C 1.540 1.5400 5.0000 0.0000 C(4)-C(7)
C-H 1.122 1.1220 5.0000 0.0000 C(4)-H(5)
C-O 1.410 1.4100 5.0000 0.0000 C(6)-O(10)
C-O 1.213 1.2126 10.0000 0.0000 C(6)-O(12)
C-O 1.410 1.4100 5.0000 0.0000 C(7)-O(13)
C-H 1.122 1.1220 5.0000 0.0000 C(7)-H(8)
C-H 1.122 1.1220 5.0000 0.0000 C(7)-H(9)
O-H 0.992 0.9920 5.0000 0.0000 O(10)-
H(11)
O-Lp 0.650 0.6500 5.0000 0.0000 O(10)-
Lp(18)
O-Lp 0.650 0.6500 5.0000 0.0000 O(10)-
Lp(19)
O-H 0.992 0.9920 5.0000 0.0000 O(13)-
H(14)
O-Lp 0.650 0.6500 5.0000 0.0000 O(13)-
Lp(16)
O-Lp 0.650 0.6500 5.0000 0.0000 O(13)-
Lp(17)
------------MM2 Dynamics------------
Warning: Some parameters are guessed (Quality = 1).
Time Total Energy Potential Energy Temperature
0.010 -0.068 ±0.051 -0.267 ±0.051 3.51 ±1.75
1.000 10.602 ±0.070 3.831 ±0.408 119.55 ±6.27
2.000 21.312 ±0.129 6.384 ±0.840 263.58 ±13.86
3.000 29.038 ±0.128 11.521 ±0.750 309.29 ±13.11
4.000 31.549 ±0.137 14.180 ±2.079 306.68 ±34.58
5.000 29.266 ±0.134 9.724 ±1.161 345.06 ±19.35
6.000 29.121 ±0.203 13.744 ±2.215 271.52 ±40.78
7.000 30.241 ±0.192 11.829 ±0.946 325.11 ±15.35
8.000 29.275 ±0.312 13.532 ±1.775 277.97 ±27.08
9.000 29.779 ±0.346 14.976 ±2.084 261.37 ±34.69
10.000 28.803 ±0.120 12.522 ±1.611 287.47 ±28.50
11.000 28.829 ±0.195 11.760 ±1.455 301.40 ±23.99
12.000 28.937 ±0.136 13.531 ±1.540 272.02 ±28.47
13.000 28.665 ±0.245 12.044 ±0.365 293.49 ±8.24
14.000 28.827 ±0.346 11.543 ±3.430 305.19 ±58.06
15.000 28.966 ±0.353 11.615 ±2.537 306.36 ±41.42
16.000 29.504 ±0.420 11.934 ±3.354 310.25 ±57.07
17.000 29.065 ±0.520 13.442 ±2.492 275.85 ±35.90
18.000 28.691 ±0.256 10.478 ±1.857 321.57 ±30.90
19.000 29.051 ±0.164 11.543 ±3.590 309.13 ±63.94
20.000 28.645 ±0.278 11.156 ±1.372 308.80 ±24.17
------------MM2 Minimization------------
Warning: Some parameters are guessed (Quality = 1).
Iteration 128: Minimization terminated normally because the gradient norm is less
than the minimum gradient norm
Stretch: 0.0996
Bend: 0.2169
Stretch-Bend: 0.0148
Torsion: 0.0000
Non-1,4 VDW: -1.6501
1,4 VDW: 0.5612
Total: -0.7576
A B C
Gambar. Analisis 3D pada molekul HSiO3 model Ball and Stick. (a) molekul
HBr terdiri dari 1 buah atom H (bola putih), 1 buah atom Si (bola
ungu), dan 3 buah atom O (bola merah)
------------MM2 Properties------------
Warning: Some parameters are guessed (Quality = 1).
Stretch: 1661.9397
Bend: 2671.5270
Stretch-Bend: 0.0000
Torsion: 0.0000
Non-1,4 VDW: 0.6965
1,4 VDW: 29.2478
Total: 4363.4110
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond Length R(0) K(S) Energy
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(2)
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(3)
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(5)
Si-H 1.470 1.4700 5.0000 0.0000 Si(1)-H(7)
O-Lp 1.745 0.6500 5.0000 691.973 O(2)-
Lp(12)
O-Lp 1.837 0.6500 5.0000 969.966 O(2)-
Lp(13)
O-H 0.992 0.9920 5.0000 0.0000 O(3)-H(4)
O-Lp 0.650 0.6500 5.0000 0.0000 O(3)-Lp(8)
O-Lp 0.650 0.6500 5.0000 0.0000 O(3)-Lp(9)
O-H 0.992 0.9920 5.0000 0.0000 O(5)-H(6)
O-Lp 0.650 0.6500 5.0000 0.0000 O(5)-
Lp(10)
O-Lp 0.650 0.6500 5.0000 0.0000 O(5)-
Lp(11)
------------MM2 Dynamics------------
Warning: Some parameters are guessed (Quality = 1).
Time Total Energy Potential Energy Temperature
Dynamics terminated because the molecular model is too far from equilibrium
------------MM2 Minimization------------
Warning: The number of ligands attached does not match the geometry of O
O(2)
Warning: Some parameters are guessed (Quality = 1).
Iteration 38: Minimization terminated normally because the gradient norm is less
than the minimum gradient norm
Stretch: 0.0006
Bend: 0.0044
Stretch-Bend: 0.0004
Torsion: 0.0000
Non-1,4 VDW: -0.1118
1,4 VDW: -0.9670
Total: -1.0734
Gambar :
HNaO
Exact Mass: 39,99
Mol. Wt.: 40
m/e: 39,99 (100,0%)
H, 2.52; Na, 57.48; O, 40.00
CLogP: -1.745
A B C
Gambar. Analisis 3D pada molekul NaOH model Ball and Stick. (a) molekul
NaOH terdiri dari atom C (bola merah), atom H (bola putih), atom
Na (bola abu-abu), (b) molekul NaOH dengan 2 Pasang Elektron
Bebas (PEB, bola pink)
------------MM2 Properties------------
Warning: Some parameters are guessed (Quality = 1).
Stretch: 0.0000
Bend: 0.0003
Stretch-Bend: -0.0000
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Total: 0.0003
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond Length R(0) K(S) Energy
Na-O 2.180 2.1800 5.0000 0.0000 Na(1)-O(2)
O-H 0.992 0.9920 5.0000 0.0000 O(2)-H(3)
O-Lp 0.650 0.6500 5.0000 0.0000 O(2)-Lp(4)
O-Lp 0.650 0.6500 5.0000 0.0000 O(2)-Lp(5)
------------MM2 Dynamics------------
Warning: Some parameters are guessed (Quality = 1).
Iteration 1: Minimization terminated normally because the gradient norm is less
than the minimum gradient norm
Stretch: 0.0000
Bend: 0.0001
Stretch-Bend: -0.0000
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Total: 0.0001
Na 0.706 Na(1)
O -0.895 O(2)
H 0.190 H(3)
4. GARAM ( Na2SiO3 )
a. Struktur Na2SiO3
Na2O3Si
Exact Mass: 121,94
Mol. Wt.: 122,06
m/e: 121,94 (100,0%), 122,94 (5,1%), 123,94 (3,4%)
Na, 37.67; O, 39.32; Si, 23.01
CLogP: -1.316
A B C
Gambar. Analisis 3D pada molekul NaBr model Ball and Stick. (a) molekul
Na2SiO3 terdiri dari 2 buah atom Na (bola abu-abu), 1 buah atom Si
(bola ungu), 3 buah atom O (bola merah)
------------MM2 Properties------------
Warning: Some parameters are guessed (Quality = 1).
Stretch: 0.0000
Bend: 0.0010
Stretch-Bend: -0.0000
Torsion: 0.0000
Non-1,4 VDW: -0.0898
1,4 VDW: -0.7205
Charge/Charge: 39.6616
Total: 38.8522
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond Length R(0) K(S) Energy
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(2)
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(3)
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(5)
Si-H 1.470 1.4700 5.0000 0.0000 Si(1)-H(7)
O-Na 2.180 2.1800 5.0000 0.0000 O(3)-Na(4)
O-Lp 0.650 0.6500 5.0000 0.0000 O(3)-Lp(8)
O-Lp 0.650 0.6500 5.0000 0.0000 O(3)-Lp(9)
O-Na 2.180 2.1800 5.0000 0.0000 O(5)-Na(6)
O-Lp 0.650 0.6500 5.0000 0.0000 O(5)-
Lp(10)
O-Lp 0.650 0.6500 5.0000 0.0000 O(5)-
Lp(11)
------------MM2 Dynamics------------
Warning: The number of ligands attached does not match the geometry of Na
Na(6)
Warning: The number of ligands attached does not match the geometry of Na
Na(4)
Warning: Some parameters are guessed (Quality = 1).
Time Total Energy Potential Energy Temperature
0.010 38.911 ±0.037 38.845 ±0.012 2.02 ±1.32
1.000 44.593 ±0.023 39.602 ±0.408 152.21 ±13.09
2.000 49.471 ±0.019 41.910 ±0.468 230.60 ±14.25
3.000 52.169 ±0.058 46.720 ±0.670 166.18 ±18.96
4.000 52.697 ±0.131 40.400 ±0.740 375.04 ±20.68
5.000 51.583 ±0.079 44.595 ±0.706 213.11 ±21.46
6.000 53.271 ±0.073 38.700 ±0.933 444.39 ±28.52
7.000 52.359 ±0.085 39.941 ±0.517 378.72 ±17.27
8.000 52.800 ±0.064 43.039 ±0.898 297.69 ±27.81
9.000 52.271 ±0.098 41.920 ±0.691 315.70 ±21.24
10.000 52.582 ±0.069 41.473 ±0.638 338.80 ±19.18
11.000 51.549 ±0.095 44.132 ±0.427 226.21 ±12.63
12.000 52.494 ±0.089 41.342 ±0.533 340.14 ±16.40
13.000 52.630 ±0.103 40.107 ±0.478 381.92 ±12.74
14.000 52.709 ±0.084 43.697 ±0.408 274.84 ±13.40
15.000 53.182 ±0.164 43.567 ±1.338 293.22 ±39.74
16.000 53.416 ±0.063 45.441 ±0.659 243.21 ±18.44
17.000 53.967 ±0.151 40.753 ±0.457 402.99 ±13.43
18.000 52.863 ±0.090 43.376 ±0.995 289.34 ±31.81
19.000 52.415 ±0.125 41.878 ±0.772 321.36 ±20.78
20.000 52.517 ±0.170 45.949 ±0.972 200.33 ±27.87
------------MM2 Minimization------------
Warning: Some parameters are guessed (Quality = 1).
Iteration 66: Minimization terminated normally because the gradient norm is less
than the minimum gradient norm
Stretch: 0.0285
Bend: 0.3107
Stretch-Bend: 0.0170
Torsion: 0.0000
Non-1,4 VDW: -0.0548
1,4 VDW: -0.6892
Charge/Charge: 33.5796
Total: 33.1919
Si 1.175 Si(1)
O -0.662 O(2)
O -0.574 O(3)
Na 0.764 Na(4)
O -0.548 O(5)
Na 0.783 Na(6)
H 0.063 H(7)