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青叶子

银虫 (正式写手)

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专业: 无机非金属类光电信息与功

[交流] 【求助】呋喃的分子图

各位大侠，结构化学中我们提到过分子图的概念，不知道哪位手上有呋喃的分子图呢，可否分享一下

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1楼2009-09-04 18:03:16

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

jacky1986

至尊木虫 (著名写手)

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★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
zeng1986kai(金币+3,VIP+0):计算的还比较详细啊！ 9-9 13:36

Calculation started
Adding lone pairs to O [O(4)]
Pi System: 2 3 4 1 5
Warning: Some parameters are guessed (Quality = 1).
  Iteration 37: Minimization terminated normally because the gradient norm is less than the minimum gradient norm
  Stretch:    0.0713
  Bend:       12.0051
  Stretch-Bend:  -0.1388
  Torsion:    -2.5298
  Non-1,4 VDW: -0.0629
  1,4 VDW:    -0.2051
  Dipole/Dipole: 0.0000
Total:          9.1397
Calculation completed

------------ Property Broker ------------
Cp = 0 cal/(mol K)
Cv = 0 cal/(mol K)
Enthalpy = 0 Kcal/Mol
Entropy = 0 cal/(mol K)
Gibbs Free Energy = 0 Kcal/Mol
Internal Energy = 0 Kcal/Mol
Dipole = 0 Debye
Harmonic Zero Point Energy = 0 Kcal/Mol
Kinetic Energy = 142138.3038 Kcal/Mol
Potential Energy = -142138.3038 Kcal/Mol
Total Energy = 0 Kcal/Mol
Charges (Electron Density):
Charges (Electrostatic Potential):
Charges (Lowdin Charges):
C(1) -0.179211
C(2) -0.179328
C(3) 0.039552
O(4) -0.188916
C(5) 0.039700
H(6) 0.118418
H(7) 0.118473
H(8) 0.115666
H(9) 0.115646
Lowdin Populations (Lowdin Populations):
C(1) 6.179211
C(2) 6.179328
C(3) 5.960448
O(4) 8.188916
C(5) 5.960300
H(6) 0.881582
H(7) 0.881527
H(8) 0.884334
H(9) 0.884354
Charges (Mulliken Charges):
C(1) -0.335822
C(2) -0.336222
C(3) 0.140010
O(4) -0.641130
C(5) 0.140063
H(6) 0.249509
H(7) 0.249627
H(8) 0.266978
H(9) 0.266985
Mulliken Populations (Mulliken Populations):
C(1) 6.335822
C(2) 6.336222
C(3) 5.859990
O(4) 8.641130
C(5) 5.859937
H(6) 0.750491
H(7) 0.750373
H(8) 0.733022
H(9) 0.733015
-----------------------------------------
Calculation started
Adding lone pairs to O [O(4)]
Pi System: 3 2 1 4 5
Warning: Some parameters are guessed (Quality = 1).
  Iteration 28: Minimization terminated normally because the gradient norm is less than the minimum gradient norm
  Stretch:    0.0701
  Bend:       12.0055
  Stretch-Bend:  -0.1373
  Torsion:    -2.5299
  Non-1,4 VDW: -0.0629
  1,4 VDW:    -0.2058
  Dipole/Dipole: 0.0000
Total:          9.1397
Calculation completed

------------ GAMESS Interface ------------
GAMESS Job: Minimize (Energy/Geometry) RHF/STO-3G
Charges (Electron Density):
Charges (Electrostatic Potential):
Charges (Lowdin Charges):
C(1) -0.079479
C(2) -0.079562
C(3) 0.038820
O(4) -0.090395
C(5) 0.038744
H(6) 0.040955
H(7) 0.040956
H(8) 0.044974
H(9) 0.044985
Lowdin Populations (Lowdin Populations):
C(1) 6.079479
C(2) 6.079562
C(3) 5.961180
O(4) 8.090395
C(5) 5.961256
H(6) 0.959045
H(7) 0.959044
H(8) 0.955026
H(9) 0.955015
Charges (Mulliken Charges):
C(1) -0.101014
C(2) -0.101072
C(3) 0.047494
O(4) -0.201330
C(5) 0.047385
H(6) 0.072329
H(7) 0.072326
H(8) 0.081929
H(9) 0.081953
Mulliken Populations (Mulliken Populations):
C(1) 6.101014
C(2) 6.101072
C(3) 5.952506
O(4) 8.201330
C(5) 5.952615
H(6) 0.927671
H(7) 0.927674
H(8) 0.918071
H(9) 0.918047
Dipole = (-0.530939, 0.000474, 0.000739) 0.530940 Debye
Kinetic Energy = 140362.0256 Kcal/Mol
Potential Energy = -282022.9598 Kcal/Mol
Total Energy = -141660.9342 Kcal/Mol
Finish @ energy = -141660.934211 Kcal/Mol (-225.751255 Hartrees)
------------------------------------------