1.Таблица измерения длин связи.
2. Таблица измерения валентных углов.
Длинна связи |
Экспериментальные Данные (нм) |
Данные ММ+ расчета (нм) |
Данные АМ1 расчета (нм) |
|
1,385 |
1,40099 |
1,40459 |
|
1,383 |
1,39646 |
1,39313 |
|
1,389 |
1,39511 |
1,39531 |
|
1,229 |
1,17634 |
1,2021 |
|
1,465 |
1,476 |
1,48657 |
Средние значения |
1,3702 |
1,36898 |
1,37634 |
Валентный угол |
Экспериментальные Данные (Град.) |
Данные ММ+ Расчета (Град.) |
Данные АМ1 расчета (Град.) |
|
120,3 |
120,133 |
120,411 |
|
118,1 |
120,952 |
118,997 |
|
118,4 |
120,848 |
119,515 |
|
118,6 |
121,106 |
118,976 |
|
123,2 |
117,789 |
122,049 |
|
120,5 |
119,527 |
120,216 |
Средние значения |
119,85 |
120,0592 |
120,0273 |
Атомные и молекулярные орбитали.
23 орбиталь высшая занятая Е= -10,56235 Symmetry=2A2
24 орбиталь вакантная низшая E=-1,067831 Symmetry=4B1
Вывод о точности проведенного расчета:
Были полученные экспериментальные данные геометрия молекулы, с помощью методов ММ и АМ1. Основываясь на значениях справочных данных и экспериментально полученных, можно сделать вывод о точности проделанных измерений.
-Сравнение экспериментальных данных с данными ММ+:
Связи:
∆=1,3702-1,36898=-
0,00122 . Таким образом погрешность данных
ММ+ от экспериментальных составляет:
%
Углы:
∆=
119,85-120,0592=-0,2092. Таким образом погрешность
данных ММ+ от экспериментальных
составляет:
%
-Сравнение экспериментальных данных с данными AM1:
Связи:
∆=1,3702-1,37634=
- 0,00614. Таким образом погрешность
данных АМ1 от экспериментальных
составляет:
%
Углы:
∆=
119,85- 120,0273=-0,1773. Таким образом погрешность
данных АМ1 от экспериментальных
составляет:
%
2. Распределение эффективных атомных зарядов в молекуле
Данный рисунок показывает области положительного и отрицательного распределения электростатического потенциала.
Рис.2 Распределение заряда на атомах.
Рис.3 Области положительного и отрицательного распределения электростатического потенциала.
Рис.4 Молекула нитробензола в 3D.
Рис.5 Молекула нитробензола в 2D.
Рис.6 Изображение нитробензола в 3D.
Рис.7 Диаграмма энергетических уровней и графическое изображение граничных молекулярных орбиталей (ВЗМО и НВМО).
Отчет «log file»
HyperChem log start -- Mon Nov 26 12:10:10 2012.
Geometry optimization, SemiEmpirical, molecule = (untitled).
AM1
PolakRibiere optimizer
Convergence limit = 0.0100000 Iteration limit = 50
Accelerate convergence = YES
Optimization algorithm = Polak-Ribiere
Criterion of RMS gradient = 0.0100 kcal/(A mol) Maximum cycles = 210
RHF Calculation:
Singlet state calculation
Number of electrons = 46
Number of Double Occupied Levels = 23
Charge on the System = 0
Total Orbitals = 41
Starting AM1 calculation with 41 orbitals
E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=1 Diff=8317.71346]
E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=2 Diff=85.71018]
E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=3 Diff=10.55229]
E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=4 Diff=1.85480]
E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=5 Diff=0.12259]
E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=6 Diff=0.00854]
E=-1485.9574 kcal/mol Grad=29.282 Conv=NO(0 cycles 1 points) [Iter=1 Diff=9.66284]
E=-1485.9574 kcal/mol Grad=29.282 Conv=NO(0 cycles 1 points) [Iter=2 Diff=0.87297]
E=-1485.9574 kcal/mol Grad=29.282 Conv=NO(0 cycles 1 points) [Iter=3 Diff=0.17258]
E=-1485.9574 kcal/mol Grad=29.282 Conv=NO(0 cycles 1 points) [Iter=4 Diff=0.06849]
E=-1485.9574 kcal/mol Grad=29.282 Conv=NO(0 cycles 1 points) [Iter=5 Diff=0.00650]
E=-1470.9445 kcal/mol Grad=52.368 Conv=NO(0 cycles 2 points) [Iter=1 Diff=4.63969]
E=-1470.9445 kcal/mol Grad=52.368 Conv=NO(0 cycles 2 points) [Iter=2 Diff=0.41537]
E=-1470.9445 kcal/mol Grad=52.368 Conv=NO(0 cycles 2 points) [Iter=3 Diff=0.07958]
E=-1470.9445 kcal/mol Grad=52.368 Conv=NO(0 cycles 2 points) [Iter=4 Diff=0.02966]
E=-1470.9445 kcal/mol Grad=52.368 Conv=NO(0 cycles 2 points) [Iter=5 Diff=0.00215]
E=-1491.3502 kcal/mol Grad=12.261 Conv=NO(1 cycles 3 points) [Iter=1 Diff=1.29374]
E=-1491.3502 kcal/mol Grad=12.261 Conv=NO(1 cycles 3 points) [Iter=2 Diff=0.18023]
E=-1491.3502 kcal/mol Grad=12.261 Conv=NO(1 cycles 3 points) [Iter=3 Diff=0.03966]
E=-1491.3502 kcal/mol Grad=12.261 Conv=NO(1 cycles 3 points) [Iter=4 Diff=0.01633]
E=-1491.3502 kcal/mol Grad=12.261 Conv=NO(1 cycles 3 points) [Iter=5 Diff=0.00105]
E=-1492.6631 kcal/mol Grad=3.249 Conv=NO(1 cycles 4 points) [Iter=1 Diff=0.00430]
E=-1492.6675 kcal/mol Grad=3.015 Conv=NO(2 cycles 5 points) [Iter=1 Diff=0.02038]
E=-1492.6675 kcal/mol Grad=3.015 Conv=NO(2 cycles 5 points) [Iter=2 Diff=0.00266]
E=-1492.7782 kcal/mol Grad=1.231 Conv=NO(2 cycles 6 points) [Iter=1 Diff=0.02087]
E=-1492.7782 kcal/mol Grad=1.231 Conv=NO(2 cycles 6 points) [Iter=2 Diff=0.00288]
E=-1492.7410 kcal/mol Grad=2.791 Conv=NO(2 cycles 7 points) [Iter=1 Diff=0.01170]
E=-1492.7410 kcal/mol Grad=2.791 Conv=NO(2 cycles 7 points) [Iter=2 Diff=0.00153]
E=-1492.7828 kcal/mol Grad=1.342 Conv=NO(3 cycles 8 points) [Iter=1 Diff=0.00693]
E=-1492.8108 kcal/mol Grad=1.115 Conv=NO(3 cycles 9 points) [Iter=1 Diff=0.00012]
E=-1492.8119 kcal/mol Grad=0.902 Conv=NO(4 cycles 10 points) [Iter=1 Diff=0.00406]
E=-1492.8271 kcal/mol Grad=0.655 Conv=NO(4 cycles 11 points) [Iter=1 Diff=0.00444]
E=-1492.8179 kcal/mol Grad=1.481 Conv=NO(4 cycles 12 points) [Iter=1 Diff=0.00280]
E=-1492.8274 kcal/mol Grad=0.713 Conv=NO(5 cycles 13 points) [Iter=1 Diff=0.01555]
E=-1492.8274 kcal/mol Grad=0.713 Conv=NO(5 cycles 13 points) [Iter=2 Diff=0.00220]
E=-1492.8268 kcal/mol Grad=1.196 Conv=NO(5 cycles 14 points) [Iter=1 Diff=0.00407]
E=-1492.8350 kcal/mol Grad=0.445 Conv=NO(6 cycles 15 points) [Iter=1 Diff=0.00106]
E=-1492.8385 kcal/mol Grad=0.451 Conv=NO(6 cycles 16 points) [Iter=1 Diff=0.00126]
E=-1492.8356 kcal/mol Grad=1.003 Conv=NO(6 cycles 17 points) [Iter=1 Diff=0.00098]
E=-1492.8385 kcal/mol Grad=0.453 Conv=NO(7 cycles 18 points) [Iter=1 Diff=0.00324]
E=-1492.8421 kcal/mol Grad=0.633 Conv=NO(7 cycles 19 points) [Iter=1 Diff=0.00014]
E=-1492.8426 kcal/mol Grad=0.440 Conv=NO(8 cycles 20 points) [Iter=1 Diff=0.00170]
E=-1492.8459 kcal/mol Grad=0.245 Conv=NO(8 cycles 21 points) [Iter=1 Diff=0.00004]
E=-1492.8462 kcal/mol Grad=0.177 Conv=NO(9 cycles 22 points) [Iter=1 Diff=0.00070]
E=-1492.8470 kcal/mol Grad=0.092 Conv=NO(9 cycles 23 points) [Iter=1 Diff=0.00001]
E=-1492.8471 kcal/mol Grad=0.064 Conv=NO(10 cycles 24 points) [Iter=1 Diff=0.00023]
E=-1492.8469 kcal/mol Grad=0.228 Conv=NO(10 cycles 25 points) [Iter=1 Diff=0.00010]
E=-1492.8471 kcal/mol Grad=0.044 Conv=NO(11 cycles 26 points) [Iter=1 Diff=0.00001]
E=-1492.8472 kcal/mol Grad=0.038 Conv=NO(11 cycles 27 points) [Iter=1 Diff=0.00001]
E=-1492.8472 kcal/mol Grad=0.080 Conv=NO(11 cycles 28 points) [Iter=1 Diff=0.00000]
E=-1492.8472 kcal/mol Grad=0.045 Conv=NO(12 cycles 29 points) [Iter=1 Diff=0.00003]
E=-1492.8472 kcal/mol Grad=0.074 Conv=NO(12 cycles 30 points) [Iter=1 Diff=0.00001]
E=-1492.8472 kcal/mol Grad=0.015 Conv=NO(13 cycles 31 points) [Iter=1 Diff=0.00000]
E=-1492.8472 kcal/mol Grad=0.016 Conv=NO(13 cycles 32 points) [Iter=1 Diff=0.00000]
E=-1492.8472 kcal/mol Grad=0.011 Conv=NO(14 cycles 33 points) [Iter=1 Diff=0.00000]
E=-1492.8472 kcal/mol Grad=0.009 Conv=NO(14 cycles 34 points) [Iter=1 Diff=0.00000]
E=-1492.8472 kcal/mol Grad=0.018 Conv=NO(14 cycles 35 points) [Iter=1 Diff=0.00000]
E=-1492.8472 kcal/mol Grad=0.011 Conv=NO(15 cycles 36 points) [Iter=1 Diff=0.00000]
E=-1492.8472 kcal/mol Grad=0.016 Conv=NO(15 cycles 37 points) [Iter=1 Diff=0.00000]
E=-1492.8472 kcal/mol Grad=0.010 Conv=YES(16 cycles 38 points) [Iter=1 Diff=0.00000]
ENERGIES AND GRADIENT
Total Energy = -38770.5847298 (kcal/mol)
Total Energy = -61.784851931 (a.u.)
Binding Energy = -1492.8472058 (kcal/mol)
Isolated Atomic Energy = -37277.7375240 (kcal/mol)
Electronic Energy = -155487.9418532 (kcal/mol)
Core-Core Interaction = 116717.3571234 (kcal/mol)
Heat of Formation = 25.1207942 (kcal/mol)
Gradient = 0.0096683 (kcal/mol/Ang)
MOLECULAR POINT GROUP
C2V
EIGENVALUES(eV)
Symmetry: 1 A1 2 A1 1 B2 3 A1 2 B2
Eigenvalue: -43.306057 -39.871322 -37.735165 -32.747527 -32.339153
Symmetry: 4 A1 3 B2 5 A1 6 A1 4 B2
Eigenvalue: -27.270519 -24.057937 -23.266948 -20.262422 -19.412825
Symmetry: 1 B1 7 A1 5 B2 8 A1 6 B2
Eigenvalue: -18.506856 -17.761716 -16.284834 -16.056812 -15.066951
Symmetry: 2 B1 9 A1 7 B2 8 B2 1 A2
Eigenvalue: -14.230894 -13.461756 -12.788264 -12.310273 -11.858393
Symmetry: 10 A1 3 B1 2 A2 4 B1 3 A2
Eigenvalue: -11.829092 -10.690227 -10.562390 -1.067743 -0.311996
Symmetry: 5 B1 11 A1 6 B1 12 A1 9 B2
Eigenvalue: 0.538935 0.614330 2.060480 3.125995 3.147328
Symmetry: 13 A1 14 A1 10 B2 15 A1 11 B2
Eigenvalue: 3.319129 3.558501 3.628074 3.985293 4.267093
Symmetry: 12 B2 16 A1 13 B2 17 A1 18 A1
Eigenvalue: 4.490824 4.581200 4.784860 5.043371 5.602243
Symmetry: 14 B2
Eigenvalue: 7.179016
ATOMIC ORBITAL ELECTRON POPULATIONS
AO: 1 S N 1 Px N 1 Py N 1 Pz N 2 S C
1.422889 1.020201 1.009304 0.980155 1.227330
AO: 2 Px C 2 Py C 2 Pz C 3 S C 3 Px C
0.852278 0.921133 1.130257 1.221640 0.997366
AO: 3 Py C 3 Pz C 4 S C 4 Px C 4 Py C
0.910124 0.938488 1.219037 0.911132 1.001053
AO: 4 Pz C 5 S C 5 Px C 5 Py C 5 Pz C
1.008380 1.222748 0.980903 0.940217 0.944042
AO: 6 S C 6 Px C 6 Py C 6 Pz C 7 S C
1.219037 0.974564 0.937621 1.008380 1.221640
AO: 7 Px C 7 Py C 7 Pz C 8 S O 8 Px O
0.895529 1.011961 0.938488 1.942578 1.933501
AO: 8 Py O 8 Pz O 9 S O 9 Px O 9 Py O
0.956589 1.525905 1.942578 1.210026 1.680065
AO: 9 Pz O 10 S H 11 S H 12 S H 13 S H
1.525905 0.829047 0.851557 0.855747 0.851557
AO: 14 S H
0.829047
NET CHARGES AND COORDINATES
Atom Z Charge Coordinates(Angstrom) Mass
x y z
1 7 0.567450 -1.89526 -0.50030 -0.00000 14.00700
2 6 -0.130999 -0.60786 0.24299 -0.00000 12.01100
3 6 -0.067618 -0.61973 1.64753 0.00000 12.01100
4 6 -0.139602 0.59301 2.33314 -0.00000 12.01100
5 6 -0.087910 1.80007 1.63320 0.00000 12.01100
6 6 -0.139602 1.80270 0.23789 0.00000 12.01100
7 6 -0.067618 0.60258 -0.46957 -0.00000 12.01100
8 8 -0.358573 -1.87377 -1.70220 0.00000 15.99900
9 8 -0.358573 -2.92539 0.11927 0.00000 15.99900
10 1 0.170953 -1.57669 2.19680 -0.00000 1.00800
11 1 0.148443 0.59283 3.43389 0.00000 1.00800
12 1 0.144253 2.75363 2.18374 -0.00000 1.00800
13 1 0.148443 2.75589 -0.31264 -0.00000 1.00800
14 1 0.170953 0.59978 -1.57295 0.00000 1.00800
ATOMIC GRADIENTS
Atom Z Gradients(kcal/mol/Angstrom)
x y z
1 7 -0.01994 -0.01187 -0.00000
2 6 0.01665 0.00963 0.00000
3 6 0.01202 0.01625 0.00000
4 6 -0.00169 -0.01419 -0.00000
5 6 0.00112 0.00065 -0.00000
6 6 -0.01313 0.00563 0.00000
7 6 0.02006 0.00227 -0.00000
8 8 -0.00525 0.02380 0.00000
9 8 0.01769 -0.01627 0.00000
10 1 0.00261 0.00321 -0.00000
11 1 -0.01264 -0.01030 0.00000
12 1 -0.00635 -0.00366 0.00000
13 1 -0.01524 -0.00579 -0.00000
14 1 0.00408 0.00065 0.00000
Dipole (Debyes) x y z Total
Point-Chg. 4.615 2.664 -0.000 5.328
sp Hybrid -0.078 -0.045 -0.000 0.090
pd Hybrid 0.000 0.000 0.000 0.000
Sum 4.537 2.619 -0.000 5.239
HyperChem log stop -- Mon Nov 26 12:15:15 2012.
Вывод: В результате проделанной лабораторной работы были изучены основные методы расчета энергетических, геометрических и электронных параметров молекулярных систем. Проиллюстрировано распределение эффективных атомных зарядов и графическое изображение граничных молекулярных орбиталей. А также был произведен анализ полученных данных.