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HyperChem dasturida moddaning empirik va yarim empirik usullari orqali hisoblash ishlari va natijalari

Yarim empirik usuli PM3 da 2D ko’rinishi

Yarim empirik usuli RM1 da 2D ko’rinishi

HyperChem dasturida moddaning empirik va
yarim empirik usullari orqali hisoblash ishlari
va natijalari

Energy=-1978.8109 kcal/mol
Gradient=0.087
Converged=23 cycles 51 points PM3 Yarim empirik usulidagi
bog’ uzunligi

AM1
Energy=1978.8293 kcal/mol
Gradient=0.098
Converged=29 cycles 67 points Yarim empirik usulidagi
bog’ uzunligi

PM3 dagi LUMO va HUMO orbitallari

Yarim empirik usuli AM1 da 2D ko’rinishi

AM1 dagi LUMO va
HUMO orbitallari

Ҳосил бўлиш иссиқлик энергияларини 4 та ММ методида ҳисоблаш*

HyperChem
Метод MM+ Amber99 Charmm27 Opls Chemoffice MM2
E
um
Kj / mol
yoki
Kcal / mo
l Energy=-0.401305
kcal/mol Energy=7.121067
kcal/mol Energy=26.134155
kcal/mol Energy=1.101736
kcal/mol Stretch: 0.2555
Bend: 1.4485
Stretch-Bend: -0.0168
Torsion: -7.9250
Non-1,4 VDW: -0.6705
1,4 VDW: 3.2508
Dipole/Dipole: 1.7077
Total: -1.9499
AM1 RM1
PM3
Energy=1978.8293
kcal/mol Energy=1431.0180
kcal/mol Energy=-1978.8109
kcal/mol

Energy=-0.401305 kcal/mol
Gradient=0.095930
Converged=27 cycles 62 points Empirik usulidagi bog’ uzunligi
MM+ № Bog’lar HyperChem
1 C1-C2 1.3615
2
C2-C3 1.3447
3
C2-C7 1.342
4 C3-C4 1.3414
5 C4-C5 1.3445
6 C5-C6 1.3454
7 C6-C7 1.3451
8 C6-C8 1.5111
9 C3-H11 1.104
10 C4-H12 1.104
11 C5-H13 1.1035
12 C7-H14 1.1026
13 C10-H16 1.1141
14 C10-H17 1.1139
15 C1-O8 1.2098
16 C1-O9 1.3369
17 O9-H15 0.97219

Yarim empirik usuli RM1 da 3D ko’rinishi

ZINDO/S da UB spektri
(Hyperchem)
171.62 nm – p-p* -------- C=O
178.83 nm – n-p* -------- C=O
197.43 nm – p-p* -------- C=C
202.04 nm – p-p* -------- C=C
233.89 nm – p-p* -------- C=C
281.79 nm – p-p* -------- C=C
P-p
Np
N-sigma

Yarim empirik usuli AM1 da 3D ko’rinishi

ZINDO/S da UB spektri
(Hyperchem)
169.26 nm – p-p* -------- C=O
176.28 nm – n-p* -------- C=O
cannot select nm – p-p* -------- C=C
198.76 nm – p-p* -------- C=C
229.66 nm – p-p* -------- C=C
275.94 nm – p-p* -------- C=C

ZINDO/S da UB spektri
(Hyperchem)
170.56 nm – p-p* -------- C=O
177.84 nm – n-p* -------- C=O
196.18 nm – p-p* -------- C=C
199.63 nm – p-p* -------- C=C
197.43 nm – p-p* -------- C=C
230.30 nm – p-p* -------- C=C
197.43 nm – p-p* -------- C=C
279.01 nm – p-p* -------- C=C

Yarim empirik usulidagi zaryad qiymatlari
RM1
Xulosa
M-toluic acidning yuqoridagi zaryad
qiymatlarining ichida maksimal musbat qiymat C1
(0.390) , maksimal manfiy qiymat O9 (-0.377) ni
tashkil etadi. Bu zaryadlar faol markazlar
hisoblanadi. 1 2 3 4 5 6 7 8 9 10
C 0.390
[C( 1 )] C -0. 134
[C( 2 )] C - 0. 037
[C( 3 )] C - 0. 118
[C( 4 )] C 0.060
[C( 5 )] C - 0.096
[C( 6 )] C - 0. 025
[C( 7 )] O -0. 377
[O( 9 )] O -0.326
[ O ( 10 )] C -0.1 02
[C(8)]
11 12 13 14 15 16 17
H
0.1 27
[H(11)] H
0.1 08
[H(12)] H
0.1 07
[H(13)] H
0.125
[H(14)] H
0. 058
[H(15)] H
0. 058
[H(16)] H
0.245
[H(18)]

Nazariy
AmaliyPM3 da IQ spektri (Hyperchem)

Charmm27
Energy=26.134155 kcal/mol
Gradient=0.052994
Converged=24 cycles 57 points Empirik usulidagi bog’ uzunligi

Yarim empirik usuli RM1 da
2D ko’rinishi

Nazariy
AmaliyRM1 da IQ spektri (Hyperchem)

№ chemicalbook.com
IQ (nazariy) Chem3D IQ (amaliy) Hyperchem IQ(amaliy)
1 C-H (aromatic) = 3090-2920 sm -1
C-H (aromatic) = 3090-3060 sm -1
C-H (aromatic) = 3078.04 sm -1
2 C-H sp3 = 2910-2840 sm -1
C-H sp3 = 2960-2950 sm -1
C-H sp3 = 3167.68-3078.04 sm -1
3 C-H (aldehyde) = 2 72 0 sm -1
C-H (aldehyde) = 2950 sm -1
C-H (aldehyde) = 2907.62 sm -1
4 C=O 17 00 sm -1
C=O 1 840 sm -1
C=O 1968.80 sm -1
5 1600 sm -1
kichik sohadagi
signallar Ar.halqaga tegishli. 1 75 0 sm -1
kichik sohadagi
signallar Ar.halqaga tegishli. 1767.99 sm -1
kichik sohadagi signallar
Ar.halqaga tegishli. Nazariy va Amaliy tajribadagi farqlar

Yarim empirik usuli PM3 da 3D ko’rinishi

Yarim empirik usulidagi zaryad qiymatlari
PM3
Xulosa
M-toluic acidning yuqoridagi zaryad
qiymatlarining ichida maksimal musbat qiymat
C 1 ( C 0.431) , maksimal manfiy qiymat O9 (-
0.404) ni tashkil etadi. Bu zaryadlar faol
markazlar hisoblanadi. 1 2 3 4 5 6 7 8 9 10
C 0.431
[C( 1 )] C -0. 122
[C( 2 )] C - 0. 050
[C( 3 )] C 0.114
[C( 4 )] C 0.070
[C( 5 )] C - 0.092
[C( 6 )] C - 0.044
[C( 7 )] O -0.404
[O( 9 )] O -0.307
[ O ( 10 )] C 0.065
[C(8)]
11 12 13 14 15 16 1 7
H
0.1 25
[H(11)] H
0.1 09
[H(12)] H
0.1 07
[H(13)] H
0.123
[H(14)] H
0. 049
[H(15)] H
0. 047
[H(16)] H
0.228
[H(18)]

Energy=1431.0180 kcal/mol
Gradient=0.086
Converged=24 cycles 58 points RM1 Yarim empirik usulidagi
bog’ uzunligi

Energy=1.101736 kcal/mol
Gradient=0.084083
Converged=20 cycles 50 points OPLSEmpirik usulidagi bog’ uzunligi

Nazariy
AmaliyAM1 da IQ spektri (Hyperchem)

AM1 Yarim empirik usulidagi zaryad qiymatlari
1 2 3 4 5 6 7 8 9 10
C 0.352
[C( 1 )] C -0. 113
[C( 2 )] C - 0. 075
[C( 3 )] C 0.143
[C( 4 )] C - 0.097
[C( 5 )] C - 0.086
[C( 6 )] C - 0.069
[C( 7 )] O -0.366
[O( 9 )] O 0.245
[ O ( 10 )] C -0.180
[C(8)]
11 12 13 14 15 16 1 7
H
0.1 57
[H(11)] H
0.1 40
[H(12)] H
0.1 3 7
[H(13)] H
0.155
[H(14)] H
0. 088
[H(15)] H
0. 086
[H(16)] H
0.245
[H(18)]
Xulosa
M-toluic acidning yuqoridagi zaryad
qiymatlarining ichida maksimal musbat qiymat C8
(0.352) , maksimal manfiy qiymat O9 (-0.366) ni
tashkil etadi. Bu zaryadlar faol markazlar
hisoblanadi.

O-toluolaldegid ning ayrim geometrik va energetik xarakteristikalari.
№ bog'lar ChemOffice Hyperchem Farq Foiz
Eng yuqori mos
kelishi
MM+ Amber99 Charmm27 Opls MM+ Amber99 Charmm27 Opls MM+ Amber99 Charmm27 Opls
1 C1-C2 1.4858 1.3615 1.4738 1.3599 1.4694 0.1243 0.012 0.1259 0.0164 91.6341365 99.1923543 91.52645 98.8962175
Amber99 metodida
bog’lar orasidagi farq
eng kam holati
ko’zatildi va umumiy
nazariy va amaliy
qiymatlarning mos
kelish holati 92.78 %
ni tashkil qildi. 2 C2-C3 1.4013 1.3447 1.4097 1.3713 1.3438 0.0566 0.0084 0.03 0.0575 95.9608935 99.4005566 97.859131 95.8966674
3 C3-C4 1.3964 1.342 1.4035 1.3597 1.4607 0.0544 0.0071 0.0367 0.0643 96.1042681 99.4915497 97.371813 95.3953022
4 C4-C5 1.3955 1.3414 1.4023 1.3557 1.3394 0.0541 0.0068 0.0398 0.0561 96.1232533 99.5127195 97.147976 95.9799355
5 C5-C6 1.4009 1.3445 1.404 1.4949 1.4594 0.0564 0.0031 0.094 0.0585 95.9740167 99.7787137 93.290028 95.8241131
6 C6-C7 1.3976 1.3454 1.4065 1.3589 1.3417 0.0522 0.0089 0.0387 0.0559 96.2650258 99.363194 97.230967 96.0002862
7 C7-C2 1.403 1.3451 1.4099 1.513 1.4669 0.0579 0.0069 0.11 0.0639 95.873129 99.5081967 92.159658 95.445474
8 C6-C8 1.5058 1.5111 1.5148 1.5028 1.5016 0.0053 0.009 0.003 0.0042 99.6480276 99.4023111 99.80077 99.7210785
9 C3-H11 1.1016 1.104 1.0505 1.0514 1.0499 0.0024 0.0511 0.0502 0.0517 99.7821351 95.3612927 95.442992 95.3068264
10 C4-H12 1.1023 1.104 1.0502 1.05 1.0498 0.0017 0.0521 0.0523 0.0525 99.845777 95.273519 95.255375 95.2372312
11 C5-H13 1.1021 1.1035 1.0505 1.0505 1.05 0.0014 0.0516 0.0516 0.0521 99.8729698 95.3180292 95.318029 95.2726613
12 C7-H14 1.1012 1.1026 1.0504 1.0515 1.0498 0.0014 0.0508 0.0497 0.0514 99.872866 95.3868507 95.486742 95.3323647
13 C8-H15 1.1137 1.1139 1.0901 1.112 1.0902 0.0002 0.0236 0.0017 0.0235 99.9820418 97.8809374 99.847356 97.8899165
14 C8-H16 1.1128 1.1141 1.0898 1.1119 1.0901 0.0013 0.023 0.0009 0.0227 99.8831776 97.9331416 99.919123 97.9601006
15 C8-H17 1.1137 1.1137 1.1137 1.1137 1.1137 0 0 0 0
16 C1-O9 1.2249 1.2098 1.23 1.235 1.2295 0.0151 0.0051 0.0101 0.0046 98.7672463 99.5836395 99.175443 99.6244591
17 C1-O10 1.3496 1.3369 1.3653 1.3582 1.3648 0.0127 0.0157 0.0086 0.0152 99.0589804 98.8366924 99.362774 98.8737404
18 O10-H18 0.9706 0.97219 0.9597 0.95998 0.9601 0.00159 0.0109 0.01062 0.0105 99.8361838 98.8769833 98.905831 98.9181949
92.4713405 92.7833712 91.39447 91.5319205

RM1 dagi LUMO va HUMO orbitallari

Yarim empirik usuli RM1 da
3D ko’rinishi

Yarim empirik usuli PM3 da
3D ko’rinishi

Amber99
Energy=7.121067 kcal/mol
Gradient=0.078631
Converged=19 cycles 44 points Empirik usulidagi bog’ uzunligi

Yarim empirik usuli AM1 da 3D ko’rinishi

Yarim empirik usuli PM3 da
2D ko’rinishi

№ chemicalbook.com
IQ (nazariy) Chem3D IQ (amaliy) Hyperchem IQ(amaliy)
1 C-H (aromatic) = 3090-2920 sm -1
C-H (aromatic) = 3090-3060 sm -1
C-H (aromatic) = 3034.57-3006.17 sm -1
2 C-H sp3 = 2910-2840 sm -1
C-H sp3 = 2960-2950 sm -1
C-H sp3 = 3046.68-2968.87 sm -1
3 C-H (aldehyde) = 2 72 0 sm -1
C-H (aldehyde) = 2950 sm -1
C-H (aldehyde) = 2874.25 sm -1
4 C=O 17 00 sm -1
C=O 1 840 sm -1
C=O 2008.59 sm -1
5 1600 sm -1
kichik sohadagi
signallar Ar.halqaga tegishli. 1 75 0 sm -1
kichik sohadagi
signallar Ar.halqaga tegishli. 1772.53 sm -1
kichik sohadagi signallar
Ar.halqaga tegishli. Nazariy va Amaliy tajribadagi farqlar

Yarim empirik usuli AM1 da 2D ko’rinishi

№ chemicalbook.com
IQ (nazariy) Chem3D IQ (amaliy) Hyperchem IQ(amaliy)
1 C-H (aromatic) = 3090-2920 sm -1
C-H (aromatic) = 3090-3060 sm -1
C-H (aromatic) = 3194.88-3172.03 sm -1
2 C-H sp3 = 2910-2840 sm -1
C-H sp3 = 2960-2950 sm -1
C-H sp3 1437.41= sm -1
3 C-H (aldehyde) = 2 72 0 sm -1
C-H (aldehyde) = 2950 sm -1
C-H (aldehyde) = 3076.93 sm -1
4 C=O 17 00 sm -1
C=O 1 840 sm -1
C=O 2075.93 sm -1
5 1600 sm -1
kichik sohadagi
signallar Ar.halqaga tegishli. 1 75 0 sm -1
kichik sohadagi
signallar Ar.halqaga tegishli. 1767.99 sm -1
kichik sohadagi signallar
Ar.halqaga tegishli. Nazariy va Amaliy tajribadagi farqlar

HyperChem dasturida moddaning empirik va yarim empirik usullari orqali hisoblash ishlari va natijalari

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