《计算机在化学中的应用》作业.doc

1题

2题 醛酮
3题 羧酸

4题 羧酸衍生物

5题 5个有机结构式 1个反应机理

6题 一个蒸馏装置

7题 苯环分子上的立体结构图，并进行分子几何的优化计算

C(1)-C(2) 1.400 1.420
C(1)-C(6) 1.400 1.420
C(1)-H(7) 1.100 1.100
C(2)-C(3) 1.396 1.420
C(2)-H(8) 1.103 1.100
C(3)-C(4) 1.396 1.420
C(3)-H(9) 1.103 1.100
C(4)-C(5) 1.396 1.420
C(4)-H(10) 1.103 1.100
C(5)-C(6) 1.396 1.420
C(5)-H(11) 1.103 1.100
C(6)-H(12) 1.103 1.100
C(2)-C(1)-C(6) 118.540 120.000
C(2)-C(1)-H(7) 120.728 120.000
C(6)-C(1)-H(7) 120.729 120.000
C(1)-C(2)-C(3) 120.879 120.000
C(1)-C(2)-H(8) 119.851 120.000
C(3)-C(2)-H(8) 119.268 120.000
C(2)-C(3)-C(4) 120.024 120.000
C(2)-C(3)-H(9) 120.024 120.000
C(4)-C(3)-H(9) 119.950 120.000
C(3)-C(4)-C(5) 119.651 120.000
C(3)-C(4)-H(10) 120.166 120.000
C(5)-C(4)-H(10) 120.180 120.000
C(4)-C(5)-C(6) 120.029 120.000
C(4)-C(5)-H(11) 119.961 120.000
C(6)-C(5)-H(11) 120.008 120.000
C(1)-C(6)-C(5) 120.876 120.000
C(1)-C(6)-H(12) 119.860 120.000
C(5)-C(6)-H(12) 119.262 120.000
8题 画5个分子立体结构
1个
C(1)-C(2) 1.523 1.523
C(1)-H(4) 1.113 1.113
C(1)-H(5) 1.113 1.113
C(1)-H(6) 1.113 1.113
C(2)-C(3) 1.523 1.523
C(2)-H(7) 1.113 1.113
C(2)-H(8) 1.113 1.113
C(3)-H(9) 1.113 1.113
C(3)-H(10) 1.113 1.113
C(3)-H(11) 1.113 1.113
C(2)-C(1)-H(4) 110.000 110.000
C(2)-C(1)-H(5) 110.000 110.000
C(2)-C(1)-H(6) 110.000 110.000
H(4)-C(1)-H(5) 109.000 109.000
H(4)-C(1)-H(6) 109.000 109.000
H(5)-C(1)-H(6) 108.812 109.000
C(1)-C(2)-C(3) 109.500 109.500
C(1)-C(2)-H(7) 109.410 109.410
C(1)-C(2)-H(8) 109.410 109.410
C(3)-C(2)-H(7) 109.410 109.410
C(3)-C(2)-H(8) 109.410 109.410
H(7)-C(2)-H(8) 109.687 109.400
C(2)-C(3)-H(9) 110.000 110.000
C(2)-C(3)-H(10) 110.000 110.000
C(2)-C(3)-H(11) 110.000 110.000
H(9)-C(3)-H(10) 109.000 109.000
H(9)-C(3)-H(11) 109.000 109.000
H(10)-C(3)-H(11) 108.812 109.000
2个
C(1)-C(2) 1.497 1.497
C(1)-H(4) 1.113 1.113
C(1)-H(5) 1.113 1.113
C(1)-H(6) 1.113 1.113
C(2)-C(3) 1.337 1.337
C(2)-H(7) 1.100 1.100
C(3)-H(8) 1.100 1.100
C(3)-H(9) 1.100 1.100
C(2)-C(1)-H(4) 110.000 110.000
C(2)-C(1)-H(5) 110.000 110.000
C(2)-C(1)-H(6) 110.000 110.000
H(4)-C(1)-H(5) 109.000 109.000
H(4)-C(1)-H(6) 109.000 109.000
H(5)-C(1)-H(6) 108.812 109.000
C(1)-C(2)-C(3) 121.933 122.000
C(1)-C(2)-H(7) 118.132 118.200
C(3)-C(2)-H(7) 119.932 120.000
C(2)-C(3)-H(8) 120.500 120.500
C(2)-C(3)-H(9) 120.499 120.500
H(8)-C(3)-H(9) 118.999 119.000
3个
C(1)-C(2) 1.523 1.523
C(1)-H(5) 1.113 1.113
C(1)-H(6) 1.113 1.113
C(1)-H(7) 1.113 1.113
C(2)-C(3) 1.514 1.514
C(2)-H(8) 1.113 1.113
C(2)-H(9) 1.113 1.113
C(3)-O(4) 1.421 1.421
C(3)-H(10) 1.111 1.111
C(3)-H(11) 1.111 1.111
O(4)-H(12) 0.942 0.942
C(2)-C(1)-H(5) 110.000 110.000
C(2)-C(1)-H(6) 110.000 110.000
C(2)-C(1)-H(7) 110.000 110.000
H(5)-C(1)-H(6) 109.000 109.000
H(5)-C(1)-H(7) 109.000 109.000
H(6)-C(1)-H(7) 108.812 109.000
C(1)-C(2)-C(3) 109.500 109.500
C(1)-C(2)-H(8) 109.410 109.410
C(1)-C(2)-H(9) 109.410 109.410
C(3)-C(2)-H(8) 109.410 109.410
C(3)-C(2)-H(9) 109.410 109.410
H(8)-C(2)-H(9) 109.687 109.400
C(2)-C(3)-O(4) 107.400 107.400
C(2)-C(3)-H(10) 109.410 109.410
C(2)-C(3)-H(11) 109.410 109.410
O(4)-C(3)-H(10) 106.700 106.700
O(4)-C(3)-H(11) 106.700 106.700
H(10)-C(3)-H(11) 116.783 109.400
C(3)-O(4)-H(12) 106.900 106.900
4个
O(9)-H(15) 0.972 0.972
O(9)-Lp(16) 0.600 0.600
O(9)-Lp(17) 0.600 0.600
C(2)-C(1)-C(6) 118.536 120.000
C(2)-C(1)-C(7) 117.600 117.600
C(6)-C(1)-C(7) 117.600 117.600
C(1)-C(2)-C(3) 120.881 120.000
C(1)-C(2)-H(10) 119.847 120.000
C(3)-C(2)-H(10) 119.270 120.000
C(2)-C(3)-C(4) 120.024 120.000
C(2)-C(3)-H(11) 120.023 120.000
C(4)-C(3)-H(11) 119.950 120.000
C(3)-C(4)-C(5) 119.655 120.000
C(3)-C(4)-H(12) 120.164 120.000
C(5)-C(4)-H(12) 120.178 120.000
C(4)-C(5)-C(6) 120.028 120.000
C(4)-C(5)-H(13) 119.962 120.000
C(6)-C(5)-H(13) 120.008 120.000
C(1)-C(6)-C(5) 120.875 120.000
C(1)-C(6)-H(14) 119.863 120.000
C(5)-C(6)-H(14) 119.260 120.000
C(1)-C(7)-O(8) 122.999 123.000
C(1)-C(7)-O(9) 124.300 124.300
O(8)-C(7)-O(9) 112.699 122.000
C(7)-O(9)-H(15) 106.100 106.100
C(7)-O(9)-Lp(16) 100.936 105.160
C(7)-O(9)-Lp(17) 100.938 105.160
H(15)-O(9)-Lp(16) 7.789 101.000
H(15)-O(9)-Lp(17) 121.086 101.000
Lp(16)-O(9)-Lp(17) 128.506 131.000
5个
C(1)-C(2) 1.509 1.509
C(1)-H(6) 1.113 1.113
C(1)-H(7) 1.113 1.113
C(1)-H(8) 1.113 1.113
C(2)-O(3) 1.208 1.208
C(2)-C(4) 1.509 1.509
C(4)-Cl(5) 1.795 1.795
C(4)-H(9) 1.108 1.108
C(4)-H(10) 1.108 1.108
C(2)-C(1)-H(6) 109.470 109.470
C(2)-C(1)-H(7) 109.470 109.470
C(2)-C(1)-H(8) 109.470 109.470
H(6)-C(1)-H(7) 109.000 109.000
H(6)-C(1)-H(8) 109.000 109.000
H(7)-C(1)-H(8) 110.413 109.000
C(1)-C(2)-O(3) 121.965 122.500
C(1)-C(2)-C(4) 116.067 116.600
O(3)-C(2)-C(4) 121.965 122.500
C(2)-C(4)-Cl(5) 109.800 109.800
C(2)-C(4)-H(9) 108.800 108.800
C(2)-C(4)-H(10) 108.800 108.800
Cl(5)-C(4)-H(9) 106.900 106.900
Cl(5)-C(4)-H(10) 106.900 106.900
H(9)-C(4)-H(10) 115.535 109.400