金虫 (正式写手)
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Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
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Molecular unit 1 (C4H6F3OPPt)
1. BD ( 1)Pt 1 - C 2 1.95484 -0.34522 33(v),144(g),145(g),56(g)
149(v),150(v),156(v),154(v)
70(v)
2. BD ( 1)Pt 1 - P 9 1.99128 -0.48435 33(r),144(g),155(g),145(g)
154(g),156(g)
3. BD ( 1) C 2 - C 3 1.98307 -0.70534 33(g),145(v),144(g),153(v)
149(g),75(v),150(g),147(g)
148(g)
4. BD ( 1) C 2 - H 6 1.98654 -0.53930 149(v),144(g),68(v),145(v)
146(g),66(v)
5. BD ( 1) C 2 - H 7 1.98613 -0.53433 150(v),67(v),145(v),144(g)
146(g)
6. BD ( 1) C 3 - C 4 1.98195 -0.68924 145(r),33(g),146(g),147(v)
151(g),158(v),108(v),57(v)
84(v),150(g)
7. BD ( 1) C 3 - H 8 1.97517 -0.54094 145(r),151(v),33(g),148(v)
146(g),57(v),76(v),152(v)
8. BD ( 1) C 4 - O 5 1.99550 -1.09403 149(g),75(g),150(v)
9. BD ( 2) C 4 - O 5 1.97280 -0.38856 33(v),159(v),157(v)
10. BD ( 1) C 4 - C 13 1.98836 -0.68047 146(v),66(v),84(v)
11. BD ( 1) P 9 - H 10 1.99432 -0.49621 156(g),155(g)
12. BD ( 1) P 9 - H 11 1.99269 -0.49666 144(v),154(g),156(g)
13. BD ( 1) P 9 - H 12 1.99439 -0.49614 154(g),155(g)
14. BD ( 1) C 13 - F 14 1.99375 -1.03478 159(g),158(g),109(g),152(v)
151(v)
15. BD ( 1) C 13 - F 15 1.99480 -1.06335 149(v),157(g),159(g),108(g)
110(g)
16. BD ( 1) C 13 - F 16 1.99346 -1.03420 157(g),152(v),158(g),109(g)
17. CR ( 1)Pt 1 1.99819 -3.82240 33(r),144(g),145(g),156(v)
154(v),155(v)
18. CR ( 2)Pt 1 1.99812 -2.10516 33(r),145(g)
19. CR ( 3)Pt 1 1.99544 -2.10450 144(g),33(r)
20. CR ( 4)Pt 1 1.99874 -2.09322 33(r)
21. CR ( 1) C 2 1.99916 -10.08796 66(v),144(g),33(v),145(v)
94(v),93(v),149(v),150(v)
146(g)
22. CR ( 1) C 3 1.99898 -10.07579 33(g),145(r),59(v),76(v)
95(v),151(v),146(g)
23. CR ( 1) C 4 1.99899 -10.16979 110(v),68(v)
24. CR ( 1) O 5 1.99972 -18.88436 75(v),149(v)
25. CR ( 1) C 13 1.99916 -10.34991 153(g),76(v),159(g),157(g)
158(g)
26. CR ( 1) F 14 1.99990 -24.44636 109(v),108(v),110(v)
27. CR ( 1) F 15 1.99990 -24.44090 108(v),110(v)
27. CR ( 1) F 15 1.99990 -24.44090 108(v),110(v)
28. CR ( 1) F 16 1.99990 -24.44810 109(v),108(v),110(v)
29. LP ( 1)Pt 1 1.99524 -0.23895 33(r)
30. LP ( 2)Pt 1 1.98503 -0.24219 33(r),97(v),98(v),104(v)
100(v),101(v),156(v),144(g)
67(r),52(g),99(v),55(g)
102(v),154(v)
31. LP ( 3)Pt 1 1.95133 -0.26678 33(r),155(v),97(v),101(v)
100(v),99(v),104(v),144(g)
58(v),52(g),55(g),50(g)
46(g),67(r),102(v)
32. LP ( 4)Pt 1 1.92029 -0.25704 154(v),156(v),33(r),96(v)
152(r),150(r),149(r),147(v)
148(v)
33. LP ( 1) C 3 1.14344 -0.19163 144(v),145(r),152(v),146(g)
58(v),56(r),147(v),148(v)
103(r),67(g),77(v)
34. LP ( 1) O 5 1.97929 -0.69146 75(v),149(v),153(v)
35. LP ( 2) O 5 1.87511 -0.26964 153(v),149(v),78(v),77(v)
76(v),33(r),157(r)
36. LP ( 1) F 14 1.98879 -1.07055 109(v),108(v),110(v),111(v)
37. LP ( 2) F 14 1.94567 -0.42673 153(v),158(v),159(v),110(v)
152(r),112(v)
38. LP ( 3) F 14 1.93147 -0.42550 159(v),158(v),108(v),113(v)
39. LP ( 1) F 15 1.98876 -1.05465 108(v),110(v),111(v)
40. LP ( 2) F 15 1.94219 -0.42228 153(v),157(v),159(v),110(v)
114(v),149(r),113(v)
41. LP ( 3) F 15 1.92498 -0.42238 159(v),157(v),109(v),112(v)
42. LP ( 1) F 16 1.98747 -1.07037 109(v),108(v),110(v)
43. LP ( 2) F 16 1.94265 -0.42581 153(v),158(v),157(v),152(r)
110(v),112(v)
44. LP ( 3) F 16 1.93172 -0.42498 157(v),158(v),108(v),113(v)
45. RY*( 1)Pt 1 0.00247 0.40047
46. RY*( 2)Pt 1 0.00160 0.98258
47. RY*( 3)Pt 1 0.00137 0.41152
48. RY*( 4)Pt 1 0.00095 0.52569
49. RY*( 5)Pt 1 0.00072 0.48012
50. RY*( 6)Pt 1 0.00053 0.56942
51. RY*( 7)Pt 1 0.00044 0.55326
52. RY*( 8)Pt 1 0.00041 1.36888
53. RY*( 9)Pt 1 0.00019 0.47612
54. RY*( 10)Pt 1 0.00019 0.54174
55. RY*( 11)Pt 1 0.00010 1.13597
56. RY*( 12)Pt 1 0.00004 3.24097
57. RY*( 1) C 2 0.00449 1.03403
58. RY*( 2) C 2 0.00325 0.79435
59. RY*( 3) C 2 0.00116 0.69650
60. RY*( 4) C 2 0.00066 1.80186
61. RY*( 5) C 2 0.00033 1.71027
62. RY*( 6) C 2 0.00012 1.05041
63. RY*( 7) C 2 0.00006 2.06429
64. RY*( 8) C 2 0.00005 1.93397
65. RY*( 9) C 2 0.00002 2.06653
......
144. BD*( 1)Pt 1 - C 2 0.46026 -0.07801 33(v),145(g),56(g),58(g)
59(g),47(g),155(v),67(v)
146(g),45(g)
145. BD*( 1)Pt 1 - P 9 0.32677 0.08113 33(r),56(g),144(g),97(g)
104(g),98(g),103(g),54(g)
100(g),101(g),53(g),47(g)
45(g),51(g),99(g),49(g)
146. BD*( 1) C 2 - C 3 0.01154 0.50192
147. BD*( 1) C 2 - H 6 0.01081 0.46869
148. BD*( 1) C 2 - H 7 0.01467 0.47416
149. BD*( 1) C 3 - C 4 0.06388 0.43418
150. BD*( 1) C 3 - H 8 0.01782 0.47134
151. BD*( 1) C 4 - O 5 0.01203 0.59687
152. BD*( 2) C 4 - O 5 0.15861 0.00266 33(v),159(v),157(v),80(g)
85(g)
153. BD*( 1) C 4 - C 13 0.11779 0.31890 111(g),79(g),150(v),76(g)
146(v)
154. BD*( 1) P 9 - H 10 0.03944 0.24645
155. BD*( 1) P 9 - H 11 0.04083 0.24490
156. BD*( 1) P 9 - H 12 0.03908 0.24571
157. BD*( 1) C 13 - F 14 0.10633 0.21231 109(g),152(v),115(g),159(g)
这都是什么意思呢？？？？ |
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