WebMO Job Summary

392034: C2H5F fluoroethane, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C2H5F
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -179.127043494 Hartree
Dipole Moment 2.0799 Debye
Server class (393612)
CPU time 85 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 36.2241720 1.20830831575
b 9.3001388 0.31021923840
c 8.1603173 0.27219888567

Partial Charges

Atom Symbol Charge
1 C -0.322451  
2 C 0.041524  
3 F -0.308275  
4 H 0.110174  
5 H 0.110174  
6 H 0.119027  
7 H 0.124914  
8 H 0.124914  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -24.65679
2 - 2 - -10.24803
3 - 2 - -10.1734
4 - 2 - -1.18554
5 - 2 - -0.77149
6 - 2 - -0.63638
7 - 2 - -0.5005
8 - 2 - -0.49993
9 - 2 - -0.45589
10 - 2 - -0.40291
11 - 2 - -0.40077
12 - 2 - -0.34724
13 - 2 - -0.33992
14 - 0 - 0.00591
15 - 0 - 0.02698
16 - 0 - 0.03901
17 - 0 - 0.03961
18 - 0 - 0.06565
19 - 0 - 0.07494
20 - 0 - 0.0803
21 - 0 - 0.12734
22 - 0 - 0.13528
23 - 0 - 0.14718
24 - 0 - 0.1708
25 - 0 - 0.1712
26 - 0 - 0.19849
27 - 0 - 0.23098
28 - 0 - 0.2342
29 - 0 - 0.28624
30 - 0 - 0.2987
31 - 0 - 0.31646
32 - 0 - 0.35866
33 - 0 - 0.38501
34 - 0 - 0.43508
35 - 0 - 0.4506
36 - 0 - 0.46239
37 - 0 - 0.49622
38 - 0 - 0.54169
39 - 0 - 0.56359
40 - 0 - 0.56608
41 - 0 - 0.59988
42 - 0 - 0.6255
43 - 0 - 0.68274
44 - 0 - 0.70395
45 - 0 - 0.7143
46 - 0 - 0.80243
47 - 0 - 0.88251
48 - 0 - 0.8915
49 - 0 - 0.98457
50 - 0 - 1.00762
51 - 0 - 1.09643
52 - 0 - 1.16744
53 - 0 - 1.19463
54 - 0 - 1.20997
55 - 0 - 1.25467
56 - 0 - 1.35648
57 - 0 - 1.39843
58 - 0 - 1.42923
59 - 0 - 1.44543
60 - 0 - 1.59221
61 - 0 - 1.7083
62 - 0 - 1.70949
63 - 0 - 1.71818
64 - 0 - 1.85127
65 - 0 - 1.88042
66 - 0 - 1.94062
67 - 0 - 2.00167
68 - 0 - 2.06456
69 - 0 - 2.13711
70 - 0 - 2.19784
71 - 0 - 2.23022
72 - 0 - 2.23341
73 - 0 - 2.25055
74 - 0 - 2.31828
75 - 0 - 2.40439
76 - 0 - 2.41649
77 - 0 - 2.50995
78 - 0 - 2.58582
79 - 0 - 2.58942
80 - 0 - 2.65614
81 - 0 - 2.69753
82 - 0 - 2.76341
83 - 0 - 2.78299
84 - 0 - 2.80541
85 - 0 - 3.16231
86 - 0 - 3.23505
87 - 0 - 3.23605
88 - 0 - 3.25668
89 - 0 - 3.31325
90 - 0 - 3.32654
91 - 0 - 3.37125
92 - 0 - 3.41965
93 - 0 - 3.44602
94 - 0 - 3.48322
95 - 0 - 3.52635
96 - 0 - 4.18266
97 - 0 - 4.20082
98 - 0 - 4.21414
99 - 0 - 4.22286
100 - 0 - 4.48332
101 - 0 - 6.32962
102 - 0 - 6.36865
103 - 0 - 6.55221
104 - 0 - 9.12169
105 - 0 - 9.12235
106 - 0 - 9.34048
107 - 0 - 9.3446
108 - 0 - 9.68087
109 - 0 - 23.87416
110 - 0 - 23.98977
111 - 0 - 66.83621
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.61155  
2 C 0.09324  
3 F -0.41119  
4 H 0.15586  
5 H 0.15586  
6 H 0.20605  
7 H 0.20587  
8 H 0.20587  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999371905 - -10.034349589
2 C1 Val(2S) 1.105879769 - -0.275606614
3 C1 Ryd(3S) 0.001506859 - 0.663080908
4 C1 Ryd(4S) 0.000189230 - 0.826228393
5 C1 Ryd(5S) 0.000000464 - 23.282349009
6 C1 Val(2p) 1.126764160 - -0.108170751
7 C1 Ryd(4p) 0.001704389 - 0.590620890
8 C1 Ryd(3p) 0.000112299 - 0.412801736
9 C1 Ryd(5p) 0.000071275 - 2.970461568
10 C1 Val(2p) 1.153739252 - -0.105930312
11 C1 Ryd(4p) 0.000768006 - 0.560704868
12 C1 Ryd(3p) 0.000250260 - 0.379831569
13 C1 Ryd(5p) 0.000061558 - 2.921932663
14 C1 Val(2p) 1.215360454 - -0.105465304
15 C1 Ryd(4p) 0.000584971 - 0.549636861
16 C1 Ryd(3p) 0.000083192 - 0.357971337
17 C1 Ryd(5p) 0.000011328 - 2.979673262
18 C1 Ryd(3d) 0.001583466 - 2.055366043
19 C1 Ryd(4d) 0.000052556 - 2.931817352
20 C1 Ryd(3d) 0.000107720 - 1.602256115
21 C1 Ryd(4d) 0.000027854 - 2.616469971
22 C1 Ryd(3d) 0.001608646 - 1.922718549
23 C1 Ryd(4d) 0.000010829 - 2.900996233
24 C1 Ryd(3d) 0.000278065 - 1.694928009
25 C1 Ryd(4d) 0.000075894 - 2.678942939
26 C1 Ryd(3d) 0.001315855 - 1.879952368
27 C1 Ryd(4d) 0.000033719 - 2.840739906
28 C2 Cor(1S) 1.999147546 - -10.131610621
29 C2 Val(2S) 1.025854914 - -0.275215181
30 C2 Ryd(4S) 0.004413448 - 0.849699241
31 C2 Ryd(3S) 0.000303250 - 0.824406411
32 C2 Ryd(5S) 0.000007615 - 23.043922491
33 C2 Val(2p) 0.704902098 - -0.088939399
34 C2 Ryd(4p) 0.004782503 - 1.016828520
35 C2 Ryd(3p) 0.000570147 - 0.350965509
36 C2 Ryd(5p) 0.000174017 - 2.260723847
37 C2 Val(2p) 0.989017141 - -0.104796001
38 C2 Ryd(4p) 0.000919621 - 0.938814243
39 C2 Ryd(3p) 0.000125432 - 0.270568588
40 C2 Ryd(5p) 0.000243400 - 2.406451076
41 C2 Val(2p) 1.166652936 - -0.107979602
42 C2 Ryd(4p) 0.001312576 - 0.986204920
43 C2 Ryd(3p) 0.000065643 - 0.258628407
44 C2 Ryd(5p) 0.000177374 - 2.564131161
45 C2 Ryd(3d) 0.002275083 - 2.173637446
46 C2 Ryd(4d) 0.000233303 - 2.993371618
47 C2 Ryd(3d) 0.001007624 - 1.632094187
48 C2 Ryd(4d) 0.000103845 - 2.518981869
49 C2 Ryd(3d) 0.001780437 - 1.987201755
50 C2 Ryd(4d) 0.000020905 - 2.808547837
51 C2 Ryd(3d) 0.001194735 - 1.794285227
52 C2 Ryd(4d) 0.000109456 - 2.694323908
53 C2 Ryd(3d) 0.001257273 - 1.962022230
54 C2 Ryd(4d) 0.000105863 - 2.831770755
55 F3 Cor(1S) 1.999945063 - -24.418570632
56 F3 Val(2S) 1.854071514 - -1.243289141
57 F3 Ryd(3S) 0.003425612 - 0.591274322
58 F3 Ryd(4S) 0.000034325 - 2.336331151
59 F3 Ryd(5S) 0.000000136 - 66.406051504
60 F3 Val(2p) 1.691270455 - -0.394696315
61 F3 Ryd(3p) 0.001565144 - 0.524256096
62 F3 Ryd(4p) 0.000107056 - 1.453556256
63 F3 Ryd(5p) 0.000026979 - 6.062809179
64 F3 Val(2p) 1.882377452 - -0.391157787
65 F3 Ryd(3p) 0.001067450 - 0.457556922
66 F3 Ryd(4p) 0.000045886 - 1.550140159
67 F3 Ryd(5p) 0.000010994 - 6.047044420
68 F3 Val(2p) 1.973577193 - -0.391646269
69 F3 Ryd(3p) 0.000739315 - 0.445653269
70 F3 Ryd(4p) 0.000065950 - 1.514630824
71 F3 Ryd(5p) 0.000000538 - 6.070606279
72 F3 Ryd(3d) 0.000933144 - 2.689728338
73 F3 Ryd(4d) 0.000006313 - 9.395804925
74 F3 Ryd(3d) 0.000600852 - 2.406693728
75 F3 Ryd(4d) 0.000004624 - 9.163485358
76 F3 Ryd(3d) 0.000174309 - 2.335839222
77 F3 Ryd(4d) 0.000000933 - 9.082460693
78 F3 Ryd(3d) 0.000825673 - 2.569310295
79 F3 Ryd(4d) 0.000008766 - 9.300348675
80 F3 Ryd(3d) 0.000303820 - 2.415420785
81 F3 Ryd(4d) 0.000002839 - 9.145220569
82 H4 Val(1S) 0.842427009 - -0.007949182
83 H4 Ryd(2S) 0.001060483 - 0.584774355
84 H4 Ryd(3S) 0.000122172 - 2.162450178
85 H4 Ryd(2p) 0.000079894 - 2.049098413
86 H4 Ryd(2p) 0.000223333 - 2.352134667
87 H4 Ryd(2p) 0.000226867 - 2.530642564
88 H5 Val(1S) 0.842427009 - -0.007949182
89 H5 Ryd(2S) 0.001060483 - 0.584774355
90 H5 Ryd(3S) 0.000122172 - 2.162450178
91 H5 Ryd(2p) 0.000079894 - 2.049098413
92 H5 Ryd(2p) 0.000223333 - 2.352134667
93 H5 Ryd(2p) 0.000226867 - 2.530642564
94 H6 Val(1S) 0.792696146 - 0.014701378
95 H6 Ryd(2S) 0.000673731 - 0.756543832
96 H6 Ryd(3S) 0.000088888 - 1.967728636
97 H6 Ryd(2p) 0.000249533 - 2.646197750
98 H6 Ryd(2p) 0.000138610 - 2.171654192
99 H6 Ryd(2p) 0.000105579 - 1.921949707
100 H7 Val(1S) 0.792518344 - 0.025626954
101 H7 Ryd(2S) 0.000997181 - 0.731369070
102 H7 Ryd(3S) 0.000120607 - 1.987822614
103 H7 Ryd(2p) 0.000117542 - 2.000060270
104 H7 Ryd(2p) 0.000172983 - 2.267071326
105 H7 Ryd(2p) 0.000205096 - 2.502536456
106 H8 Val(1S) 0.792518344 - 0.025626954
107 H8 Ryd(2S) 0.000997181 - 0.731369070
108 H8 Ryd(3S) 0.000120607 - 1.987822614
109 H8 Ryd(2p) 0.000117542 - 2.000060270
110 H8 Ryd(2p) 0.000172983 - 2.267071326
111 H8 Ryd(2p) 0.000205096 - 2.502536456

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.53%)p2.50(71.36%)d0.00(0.11%) 1.009197828 - -0.133598455
2 BD(1)C2(C1) 2s(31.92%)p2.13(67.98%)d0.00(0.10%) 0.999866186 - -0.133623381
3 BD(1)C1(H6) 1s(23.36%)p3.28(76.55%)d0.00(0.10%) 1.191996752 - -0.147811085
4 BD(1)H6(C1) 6s(99.97%)p0.00(0.03%) 0.792921156 - 0.016168826
5 BD(1)C1(H7) 1s(24.10%)p3.15(75.81%)d0.00(0.09%) 1.203762965 - -0.149209900
6 BD(1)H7(C1) 7s(99.97%)p0.00(0.03%) 0.792734876 - 0.027528488
7 BD(1)C1(H8) 1s(24.10%)p3.15(75.81%)d0.00(0.09%) 1.203762965 - -0.149209900
8 BD(1)H8(C1) 8s(99.97%)p0.00(0.03%) 0.792734876 - 0.027528488
9 BD(1)C2(F3) 2s(18.95%)p4.27(80.82%)d0.01(0.23%) 0.557917087 - -0.103167345
10 BD(1)F3(C2) 3s(26.54%)p2.76(73.38%)d0.00(0.08%) 1.464096511 - -0.598296804
11 BD(1)C2(H4) 2s(24.73%)p3.04(75.14%)d0.01(0.13%) 1.169110602 - -0.157016072
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.842711879 - -0.005348743
13 BD(1)C2(H5) 2s(24.73%)p3.04(75.14%)d0.01(0.13%) 1.169110602 - -0.157016072
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.842711879 - -0.005348743
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999370188 - -10.034265223
16 CR(1)C2 s(100.00%) 1.999147282 - -10.131544910
17 CR(1)F3 s(100.00%) 1.999944954 - -24.418932754
18 LP(1)F3 s(72.96%)p0.37(27.04%)d0.00(0.00%) 1.994776793 - -1.033061689
19 LP(2)F3 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.974393423 - -0.392346808
20 LP(3)F3 s(0.60%)p99.99(99.37%)d0.06(0.03%) 1.973662944 - -0.397086139
21 RY*(1)C1 s(22.85%)p3.23(73.77%)d0.15(3.38%) 0.001928175 - 0.831563842
22 RY*(2)C1 s(0.00%)p1.00(68.95%)d0.45(31.05%) 0.000549696 - 0.951751757
23 RY*(3)C1 s(18.00%)p3.46(62.29%)d1.09(19.71%) 0.000386413 - 1.612900152
24 RY*(4)C1 s(33.13%)p1.38(45.87%)d0.63(21.00%) 0.000272623 - 0.699405806
25 RY*(5)C1 s(1.79%)p19.42(34.83%)d35.33(63.38%) 0.000162588 - 1.444731060
26 RY*(6)C1 s(0.00%)p1.00(20.91%)d3.78(79.09%) 0.000151629 - 1.287463688
27 RY*(7)C1 s(58.12%)p0.48(27.61%)d0.25(14.26%) 0.000001503 - 0.886240762
28 RY*(8)C1 s(99.85%)p0.00(0.05%)d0.00(0.10%) 0.000000019 - 23.263176924
29 RY*(9)C1 s(4.58%)p20.82(95.41%)d0.00(0.01%) 0.000000485 - 2.320799343
30 RY*(10)C1 s(44.32%)p0.83(36.68%)d0.43(19.00%) 0.000001013 - 0.735629041
31 RY*(11)C1 s(0.00%)p1.00(85.87%)d0.16(14.13%) 0.000000000 - 0.627642765
32 RY*(12)C1 s(0.00%)p1.00(99.99%)d0.00(0.01%) -0.000000000 - 2.988987360
33 RY*(13)C1 s(5.80%)p4.03(23.35%)d12.23(70.86%) 0.000001369 - 1.619340341
34 RY*(14)C1 s(1.38%)p2.46(3.40%)d68.81(95.21%) 0.000000891 - 3.105366098
35 RY*(15)C1 s(0.00%)p1.00(17.28%)d4.79(82.72%) 0.000000000 - 1.592577512
36 RY*(16)C1 s(0.00%)p1.00(5.81%)d16.20(94.19%) 0.000000000 - 2.594226533
37 RY*(17)C1 s(1.19%)p80.02(95.45%)d2.82(3.36%) 0.000004088 - 0.482739194
38 RY*(18)C1 s(0.00%)p1.00(1.31%)d75.11(98.69%) 0.000000000 - 2.885348402
39 RY*(19)C1 s(6.74%)p13.84(93.25%)d0.00(0.01%) 0.000000041 - 2.448437020
40 RY*(20)C1 s(0.97%)p3.09(2.99%)d99.46(96.05%) 0.000000765 - 2.631105838
41 RY*(21)C1 s(0.48%)p4.11(1.98%)d99.99(97.54%) 0.000001213 - 1.888904506
42 RY*(22)C1 s(0.70%)p4.84(3.41%)d99.99(95.89%) 0.000000770 - 2.705714595
43 RY*(1)C2 s(18.80%)p4.19(78.81%)d0.13(2.39%) 0.004621933 - 1.047412943
44 RY*(2)C2 s(25.73%)p1.20(30.85%)d1.69(43.42%) 0.002682857 - 1.132182348
45 RY*(3)C2 s(0.00%)p1.00(26.78%)d2.73(73.22%) 0.001700819 - 1.200128824
46 RY*(4)C2 s(7.57%)p3.80(28.74%)d8.42(63.69%) 0.001112059 - 1.518628622
47 RY*(5)C2 s(0.00%)p1.00(64.72%)d0.55(35.28%) 0.000989171 - 1.167796846
48 RY*(6)C2 s(30.93%)p1.22(37.71%)d1.01(31.36%) 0.000340545 - 2.574575654
49 RY*(7)C2 s(33.62%)p1.86(62.56%)d0.11(3.82%) 0.000142739 - 0.699779508
50 RY*(8)C2 s(0.91%)p99.99(93.82%)d5.83(5.28%) 0.000002676 - 0.315956141
51 RY*(9)C2 s(16.22%)p4.93(79.94%)d0.24(3.84%) 0.000001334 - 1.760012549
52 RY*(10)C2 s(0.00%)p1.00(12.61%)d6.93(87.39%) 0.000000000 - 1.438355016
53 RY*(11)C2 s(0.00%)p1.00(98.58%)d0.01(1.42%) 0.000000000 - 0.261757752
54 RY*(12)C2 s(0.00%)p1.00(92.44%)d0.08(7.56%) -0.000000000 - 3.039111114
55 RY*(13)C2 s(99.70%)p0.00(0.22%)d0.00(0.08%) 0.000000075 - 22.795013181
56 RY*(14)C2 s(0.07%)p28.85(2.07%)d99.99(97.86%) 0.000000694 - 3.282313443
57 RY*(15)C2 s(27.39%)p1.82(49.82%)d0.83(22.79%) 0.000006048 - 1.123206528
58 RY*(16)C2 s(0.00%)p1.00(4.18%)d22.94(95.82%) 0.000000000 - 2.992375480
59 RY*(17)C2 s(7.19%)p12.40(89.06%)d0.52(3.75%) 0.000002489 - 1.883054672
60 RY*(18)C2 s(0.00%)p1.00(0.81%)d99.99(99.19%) -0.000000000 - 2.654328114
61 RY*(19)C2 s(12.03%)p2.11(25.43%)d5.20(62.54%) 0.000000257 - 1.462022054
62 RY*(20)C2 s(0.87%)p1.76(1.53%)d99.99(97.61%) 0.000000615 - 2.385264622
63 RY*(21)C2 s(18.52%)p1.07(19.76%)d3.33(61.73%) 0.000001952 - 1.475382773
64 RY*(22)C2 s(0.13%)p3.66(0.47%)d99.99(99.40%) 0.000000159 - 2.932750039
65 RY*(1)F3 s(40.85%)p1.34(54.87%)d0.10(4.28%) 0.002931987 - 0.694090552
66 RY*(2)F3 s(0.00%)p1.00(84.51%)d0.18(15.49%) 0.000758008 - 0.903379486
67 RY*(3)F3 s(51.78%)p0.76(39.43%)d0.17(8.79%) 0.000477593 - 0.613687307
68 RY*(4)F3 s(5.72%)p12.79(73.19%)d3.68(21.08%) 0.000118289 - 1.116357628
69 RY*(5)F3 s(0.30%)p99.99(98.62%)d3.54(1.07%) 0.000002600 - 1.494310526
70 RY*(6)F3 s(0.31%)p99.99(99.44%)d0.78(0.24%) 0.000001331 - 6.085471043
71 RY*(7)F3 s(99.98%)p0.00(0.01%)d0.00(0.00%) 0.000000005 - 66.386501471
72 RY*(8)F3 s(0.25%)p99.99(99.73%)d0.10(0.03%) 0.000001410 - 1.458929859
73 RY*(9)F3 s(0.17%)p99.99(99.75%)d0.45(0.08%) 0.000000321 - 6.057765136
74 RY*(10)F3 s(96.28%)p0.03(3.11%)d0.01(0.61%) 0.000001703 - 2.367207004
75 RY*(11)F3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000318 - 1.335124092
76 RY*(12)F3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000022 - 6.070509850
77 RY*(13)F3 s(1.06%)p22.72(24.07%)d70.70(74.87%) 0.000001932 - 2.108470031
78 RY*(14)F3 s(0.01%)p1.00(0.12%)d99.99(99.87%) 0.000000686 - 9.386210187
79 RY*(15)F3 s(0.00%)p1.00(9.15%)d9.93(90.85%) 0.000005167 - 2.276155477
80 RY*(16)F3 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000000233 - 9.115221970
81 RY*(17)F3 s(0.00%)p1.00(6.06%)d15.49(93.94%) 0.000005805 - 2.242338141
82 RY*(18)F3 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000737 - 9.077340895
83 RY*(19)F3 s(1.20%)p4.64(5.57%)d77.54(93.22%) 0.000004073 - 2.454047117
84 RY*(20)F3 s(0.27%)p0.39(0.10%)d99.99(99.63%) 0.000000773 - 9.286185231
85 RY*(21)F3 s(1.65%)p1.32(2.17%)d58.45(96.18%) 0.000004546 - 2.296817502
86 RY*(22)F3 s(0.06%)p0.46(0.03%)d99.99(99.91%) 0.000000170 - 9.138466516
87 RY*(1)H4 s(97.67%)p0.02(2.33%) 0.001090909 - 0.637654412
88 RY*(2)H4 s(50.18%)p0.99(49.82%) 0.000184622 - 1.986307964
89 RY*(3)H4 s(32.31%)p2.09(67.69%) 0.000085451 - 2.149559513
90 RY*(4)H4 s(1.82%)p53.99(98.18%) 0.000049663 - 2.332884536
91 RY*(5)H4 s(18.06%)p4.54(81.94%) 0.000017234 - 2.570093312
92 RY*(1)H5 s(97.67%)p0.02(2.33%) 0.001090909 - 0.637654412
93 RY*(2)H5 s(50.18%)p0.99(49.82%) 0.000184622 - 1.986307964
94 RY*(3)H5 s(32.31%)p2.09(67.69%) 0.000085451 - 2.149559513
95 RY*(4)H5 s(1.82%)p53.99(98.18%) 0.000049663 - 2.332884536
96 RY*(5)H5 s(18.06%)p4.54(81.94%) 0.000017234 - 2.570093312
97 RY*(1)H6 s(94.93%)p0.05(5.07%) 0.000707617 - 0.877379269
98 RY*(2)H6 s(37.28%)p1.68(62.72%) 0.000142428 - 1.980025690
99 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000105579 - 1.921949707
100 RY*(4)H6 s(63.72%)p0.57(36.28%) 0.000058361 - 2.030731798
101 RY*(5)H6 s(4.11%)p23.35(95.89%) 0.000017346 - 2.652520205
102 RY*(1)H7 s(98.40%)p0.02(1.60%) 0.001013725 - 0.778296887
103 RY*(2)H7 s(56.97%)p0.76(43.03%) 0.000162915 - 1.992458594
104 RY*(3)H7 s(0.92%)p99.99(99.08%) 0.000109969 - 1.952764036
105 RY*(4)H7 s(37.60%)p1.66(62.40%) 0.000067166 - 2.153358225
106 RY*(5)H7 s(6.14%)p15.30(93.86%) 0.000043102 - 2.610080459
107 RY*(1)H8 s(98.40%)p0.02(1.60%) 0.001013725 - 0.778296887
108 RY*(2)H8 s(56.97%)p0.76(43.03%) 0.000162915 - 1.992458594
109 RY*(3)H8 s(0.92%)p99.99(99.08%) 0.000109969 - 1.952764036
110 RY*(4)H8 s(37.60%)p1.66(62.40%) 0.000067166 - 2.153358225
111 RY*(5)H8 s(6.14%)p15.30(93.86%) 0.000043102 - 2.610080459

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.996252589 - -0.644457354
2 BD(1)C1-H6 3, 4 1.979907186 - -0.513441721
3 BD(1)C1-H7 5, 6 1.987932543 - -0.511504738
4 BD(1)C1-H8 7, 8 1.987932544 - -0.511504738
5 BD(1)C2-F3 9, 10 1.996706499 - -0.912100466
6 BD(1)C2-H4 11, 12 1.988286774 - -0.526942931
7 BD(1)C2-H5 13, 14 1.988286775 - -0.526942931
8 CR(1)C1 15 1.999370188 - -10.034265223
9 CR(1)C2 16 1.999147282 - -10.131544910
10 CR(1)F3 17 1.999944954 - -24.418932754
11 LP(1)F3 18 1.994776793 - -1.033061689
12 LP(2)F3 19 1.974393423 - -0.392346808
13 LP(3)F3 20 1.973662944 - -0.397086139
14 RY*(1)C1 21 0.001928175 - 0.831563842
15 RY*(2)C1 22 0.000549696 - 0.951751757
16 RY*(3)C1 23 0.000386413 - 1.612900152
17 RY*(4)C1 24 0.000272623 - 0.699405806
18 RY*(5)C1 25 0.000162588 - 1.444731060
19 RY*(6)C1 26 0.000151629 - 1.287463688
20 RY*(7)C1 27 0.000001503 - 0.886240762
21 RY*(8)C1 28 0.000000019 - 23.263176924
22 RY*(9)C1 29 0.000000485 - 2.320799343
23 RY*(10)C1 30 0.000001013 - 0.735629041
24 RY*(11)C1 31 0.000000000 - 0.627642765
25 RY*(12)C1 32 -0.000000000 - 2.988987360
26 RY*(13)C1 33 0.000001369 - 1.619340341
27 RY*(14)C1 34 0.000000891 - 3.105366098
28 RY*(15)C1 35 0.000000000 - 1.592577512
29 RY*(16)C1 36 0.000000000 - 2.594226533
30 RY*(17)C1 37 0.000004088 - 0.482739194
31 RY*(18)C1 38 0.000000000 - 2.885348402
32 RY*(19)C1 39 0.000000041 - 2.448437020
33 RY*(20)C1 40 0.000000765 - 2.631105838
34 RY*(21)C1 41 0.000001213 - 1.888904506
35 RY*(22)C1 42 0.000000770 - 2.705714595
36 RY*(1)C2 43 0.004621933 - 1.047412943
37 RY*(2)C2 44 0.002682857 - 1.132182348
38 RY*(3)C2 45 0.001700819 - 1.200128824
39 RY*(4)C2 46 0.001112059 - 1.518628622
40 RY*(5)C2 47 0.000989171 - 1.167796846
41 RY*(6)C2 48 0.000340545 - 2.574575654
42 RY*(7)C2 49 0.000142739 - 0.699779508
43 RY*(8)C2 50 0.000002676 - 0.315956141
44 RY*(9)C2 51 0.000001334 - 1.760012549
45 RY*(10)C2 52 0.000000000 - 1.438355016
46 RY*(11)C2 53 0.000000000 - 0.261757752
47 RY*(12)C2 54 -0.000000000 - 3.039111114
48 RY*(13)C2 55 0.000000075 - 22.795013181
49 RY*(14)C2 56 0.000000694 - 3.282313443
50 RY*(15)C2 57 0.000006048 - 1.123206528
51 RY*(16)C2 58 -0.000000000 - 2.992375480
52 RY*(17)C2 59 0.000002489 - 1.883054672
53 RY*(18)C2 60 -0.000000000 - 2.654328114
54 RY*(19)C2 61 0.000000257 - 1.462022054
55 RY*(20)C2 62 0.000000615 - 2.385264622
56 RY*(21)C2 63 0.000001952 - 1.475382773
57 RY*(22)C2 64 0.000000159 - 2.932750039
58 RY*(1)F3 65 0.002931987 - 0.694090552
59 RY*(2)F3 66 0.000758008 - 0.903379486
60 RY*(3)F3 67 0.000477593 - 0.613687307
61 RY*(4)F3 68 0.000118289 - 1.116357628
62 RY*(5)F3 69 0.000002600 - 1.494310526
63 RY*(6)F3 70 0.000001331 - 6.085471043
64 RY*(7)F3 71 0.000000005 - 66.386501471
65 RY*(8)F3 72 0.000001410 - 1.458929859
66 RY*(9)F3 73 0.000000321 - 6.057765136
67 RY*(10)F3 74 0.000001703 - 2.367207004
68 RY*(11)F3 75 0.000000318 - 1.335124092
69 RY*(12)F3 76 0.000000022 - 6.070509850
70 RY*(13)F3 77 0.000001932 - 2.108470031
71 RY*(14)F3 78 0.000000686 - 9.386210187
72 RY*(15)F3 79 0.000005167 - 2.276155477
73 RY*(16)F3 80 0.000000233 - 9.115221970
74 RY*(17)F3 81 0.000005805 - 2.242338141
75 RY*(18)F3 82 0.000000737 - 9.077340895
76 RY*(19)F3 83 0.000004073 - 2.454047117
77 RY*(20)F3 84 0.000000773 - 9.286185231
78 RY*(21)F3 85 0.000004546 - 2.296817502
79 RY*(22)F3 86 0.000000170 - 9.138466516
80 RY*(1)H4 87 0.001090909 - 0.637654412
81 RY*(2)H4 88 0.000184622 - 1.986307964
82 RY*(3)H4 89 0.000085451 - 2.149559513
83 RY*(4)H4 90 0.000049663 - 2.332884536
84 RY*(5)H4 91 0.000017234 - 2.570093312
85 RY*(1)H5 92 0.001090909 - 0.637654412
86 RY*(2)H5 93 0.000184622 - 1.986307964
87 RY*(3)H5 94 0.000085451 - 2.149559513
88 RY*(4)H5 95 0.000049663 - 2.332884536
89 RY*(5)H5 96 0.000017234 - 2.570093312
90 RY*(1)H6 97 0.000707617 - 0.877379269
91 RY*(2)H6 98 0.000142428 - 1.980025690
92 RY*(3)H6 99 0.000105579 - 1.921949707
93 RY*(4)H6 100 0.000058361 - 2.030731798
94 RY*(5)H6 101 0.000017346 - 2.652520205
95 RY*(1)H7 102 0.001013725 - 0.778296887
96 RY*(2)H7 103 0.000162915 - 1.992458594
97 RY*(3)H7 104 0.000109969 - 1.952764036
98 RY*(4)H7 105 0.000067166 - 2.153358225
99 RY*(5)H7 106 0.000043102 - 2.610080459
100 RY*(1)H8 107 0.001013725 - 0.778296887
101 RY*(2)H8 108 0.000162915 - 1.992458594
102 RY*(3)H8 109 0.000109969 - 1.952764036
103 RY*(4)H8 110 0.000067166 - 2.153358225
104 RY*(5)H8 111 0.000043102 - 2.610080459
105 BD*(1)C1-C2 0.012811425 - 0.377235518
106 BD*(1)C1-H6 0.005010723 - 0.381799461
107 BD*(1)C1-H7 0.008565298 - 0.389823327
108 BD*(1)C1-H8 0.008565298 - 0.389823327
109 BD*(1)C2-F3 0.025307099 - 0.210636318
110 BD*(1)C2-H4 0.023535706 - 0.364578115
111 BD*(1)C2-H5 0.023535706 - 0.364578116

Quote

DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT