WebMO Job Summary

533321: C4H8Br(+1) S,S-bromonium of trans-2-butene, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C4H8Br(1+)
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -2728.65417075 Hartree
Dipole Moment 3.5761 Debye
Server batch (546374)
CPU time 56.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.4592372 0.11538773267
b 2.9484664 0.09835025269
c 1.7229210 0.05747045845

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -483.15115 Ha
2 - 2 - -62.11298 Ha
3 - 2 - -56.63339 Ha
4 - 2 - -56.63018 Ha
5 - 2 - -56.62866 Ha
6 - 2 - -10.48518 Ha
7 - 2 - -10.48483 Ha
8 - 2 - -10.38235 Ha
9 - 2 - -10.38235 Ha
10 - 2 - -8.82392 Ha
11 - 2 - -6.77802 Ha
12 - 2 - -6.76701 Ha
13 - 2 - -6.76182 Ha
14 - 2 - -2.89386 Ha
15 - 2 - -2.8918 Ha
16 - 2 - -2.88763 Ha
17 - 2 - -2.87886 Ha
18 - 2 - -2.87848 Ha
19 - 2 - -1.09677 Ha
20 - 2 - -0.95578 Ha
21 - 2 - -0.95313 Ha
22 - 2 - -0.85454 Ha
23 - 2 - -0.79665 Ha
24 - 2 - -0.68065 Ha
25 - 2 - -0.67135 Ha
26 - 2 - -0.64433 Ha
27 - 2 - -0.61385 Ha
28 - 2 - -0.5903 Ha
29 - 2 - -0.58432 Ha
30 - 2 - -0.57607 Ha
31 - 2 - -0.54405 Ha
32 - 2 - -0.52553 Ha
33 - 2 - -0.50365 Ha
34 - 0 - -0.27097 Ha
35 - 0 - -0.24554 Ha
36 - 0 - -0.08104 Ha
37 - 0 - -0.08061 Ha
38 - 0 - -0.05528 Ha
39 - 0 - -0.03132 Ha
40 - 0 - -0.02387 Ha
41 - 0 - -0.01036 Ha
42 - 0 - -0.00432 Ha
43 - 0 - 0.00475 Ha
44 - 0 - 0.01149 Ha
45 - 0 - 0.07856 Ha
46 - 0 - 0.09711 Ha
47 - 0 - 0.11605 Ha
48 - 0 - 0.19531 Ha
49 - 0 - 0.21389 Ha
50 - 0 - 0.22186 Ha
51 - 0 - 0.2405 Ha
52 - 0 - 0.26871 Ha
53 - 0 - 0.28526 Ha
54 - 0 - 0.29336 Ha
55 - 0 - 0.31665 Ha
56 - 0 - 0.32367 Ha
57 - 0 - 0.33271 Ha
58 - 0 - 0.39564 Ha
59 - 0 - 0.46319 Ha
60 - 0 - 0.46699 Ha
61 - 0 - 0.51081 Ha
62 - 0 - 0.52694 Ha
63 - 0 - 0.54931 Ha
64 - 0 - 0.60795 Ha
65 - 0 - 0.61719 Ha
66 - 0 - 0.62343 Ha
67 - 0 - 0.66969 Ha
68 - 0 - 0.67783 Ha
69 - 0 - 0.70827 Ha
70 - 0 - 0.71881 Ha
71 - 0 - 0.72231 Ha
72 - 0 - 0.74907 Ha
73 - 0 - 0.77275 Ha
74 - 0 - 0.7735 Ha
75 - 0 - 0.84908 Ha
76 - 0 - 1.00051 Ha
77 - 0 - 1.06089 Ha
78 - 0 - 1.11285 Ha
79 - 0 - 1.24245 Ha
80 - 0 - 1.28383 Ha
81 - 0 - 1.3033 Ha
82 - 0 - 1.36442 Ha
83 - 0 - 1.48088 Ha
84 - 0 - 1.56769 Ha
85 - 0 - 1.66555 Ha
86 - 0 - 1.6873 Ha
87 - 0 - 1.70525 Ha
88 - 0 - 1.7538 Ha
89 - 0 - 1.75874 Ha
90 - 0 - 1.91573 Ha
91 - 0 - 1.96597 Ha
92 - 0 - 2.01239 Ha
93 - 0 - 2.03803 Ha
94 - 0 - 2.08469 Ha
95 - 0 - 2.1079 Ha
96 - 0 - 2.1635 Ha
97 - 0 - 2.19782 Ha
98 - 0 - 2.40092 Ha
99 - 0 - 2.48114 Ha
100 - 0 - 2.55731 Ha
101 - 0 - 3.91614 Ha
102 - 0 - 4.00706 Ha
103 - 0 - 4.18702 Ha
104 - 0 - 4.23219 Ha
105 - 0 - 8.41791 Ha
106 - 0 - 73.42589 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.13073  
2 H 0.30613  
3 C -0.13073  
4 H 0.30613  
5 Br 0.36539  
6 C -0.73333  
7 H 0.27579  
8 H 0.30341  
9 H 0.29603  
10 C -0.73333  
11 H 0.29603  
12 H 0.27579  
13 H 0.30341  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993958 - -10.484967222 Hartree
2 C1 Val(2s) 1.060987432 - -0.443896554 Hartree
3 C1 Ryd(3s) 0.002524592 - 0.913238007 Hartree
4 C1 Ryd(4s) 0.000050757 - 4.084330393 Hartree
5 C1 Val(2p) 1.231397688 - -0.320429257 Hartree
6 C1 Ryd(3p) 0.004686470 - 0.673815827 Hartree
7 C1 Val(2p) 1.081539705 - -0.299870200 Hartree
8 C1 Ryd(3p) 0.003362187 - 0.449332339 Hartree
9 C1 Val(2p) 0.736483566 - -0.371269844 Hartree
10 C1 Ryd(3p) 0.003235485 - 0.447856065 Hartree
11 C1 Ryd(3d) 0.000992586 - 1.982518732 Hartree
12 C1 Ryd(3d) 0.000492944 - 1.596071036 Hartree
13 C1 Ryd(3d) 0.001503209 - 1.647305429 Hartree
14 C1 Ryd(3d) 0.001676185 - 2.008003566 Hartree
15 C1 Ryd(3d) 0.001803453 - 1.847018672 Hartree
16 H2 Val(1s) 0.692733652 - -0.074376636 Hartree
17 H2 Ryd(2s) 0.001138379 - 0.390209687 Hartree
18 C3 Cor(1s) 1.999993958 - -10.484967222 Hartree
19 C3 Val(2s) 1.060987432 - -0.443896554 Hartree
20 C3 Ryd(3s) 0.002524592 - 0.913238007 Hartree
21 C3 Ryd(4s) 0.000050757 - 4.084330393 Hartree
22 C3 Val(2p) 1.231397688 - -0.320429257 Hartree
23 C3 Ryd(3p) 0.004686470 - 0.673815827 Hartree
24 C3 Val(2p) 1.081539705 - -0.299870200 Hartree
25 C3 Ryd(3p) 0.003362187 - 0.449332339 Hartree
26 C3 Val(2p) 0.736483566 - -0.371269844 Hartree
27 C3 Ryd(3p) 0.003235485 - 0.447856065 Hartree
28 C3 Ryd(3d) 0.000992586 - 1.982518732 Hartree
29 C3 Ryd(3d) 0.000492944 - 1.596071036 Hartree
30 C3 Ryd(3d) 0.001503209 - 1.647305429 Hartree
31 C3 Ryd(3d) 0.001676185 - 2.008003566 Hartree
32 C3 Ryd(3d) 0.001803453 - 1.847018672 Hartree
33 H4 Val(1s) 0.692733652 - -0.074376636 Hartree
34 H4 Ryd(2s) 0.001138379 - 0.390209687 Hartree
35 Br5 Cor(1s) 2.000000000 - -475.360758401 Hartree
36 Br5 Cor(2s) 1.999999939 - -50.795790023 Hartree
37 Br5 Cor(3s) 1.999885351 - -27.880853781 Hartree
38 Br5 Val(4s) 1.904339086 - -0.968476543 Hartree
39 Br5 Ryd(5s) 0.001046055 - 0.422121427 Hartree
40 Br5 Ryd(6s) 0.000039207 - 1.537016846 Hartree
41 Br5 Ryd(7s) 0.000003057 - 35.178967426 Hartree
42 Br5 Ryd(8s) 0.000000268 - 46.210659996 Hartree
43 Br5 Cor(3p) 1.999999925 - -23.622109642 Hartree
44 Br5 Cor(2p) 1.999994098 - -39.768158018 Hartree
45 Br5 Val(4p) 1.982614564 - -0.506189942 Hartree
46 Br5 Ryd(5p) 0.000996848 - 0.366674823 Hartree
47 Br5 Cor(3p) 1.999999921 - -23.626681010 Hartree
48 Br5 Cor(2p) 1.999990437 - -39.770194121 Hartree
49 Br5 Val(4p) 1.653368535 - -0.490060149 Hartree
50 Br5 Ryd(5p) 0.000591191 - 0.355255528 Hartree
51 Br5 Cor(3p) 1.999999681 - -23.636332020 Hartree
52 Br5 Cor(2p) 1.999979218 - -39.774474765 Hartree
53 Br5 Val(4p) 1.077908848 - -0.459912803 Hartree
54 Br5 Ryd(5p) 0.001417168 - 0.447758558 Hartree
55 Br5 Cor(3d) 1.999998106 - -2.878855756 Hartree
56 Br5 Ryd(4d) 0.000278190 - 0.392443035 Hartree
57 Br5 Cor(3d) 1.999997099 - -2.887648106 Hartree
58 Br5 Ryd(4d) 0.002045771 - 0.426711174 Hartree
59 Br5 Cor(3d) 1.999994679 - -2.891804668 Hartree
60 Br5 Ryd(4d) 0.002744078 - 0.710630394 Hartree
61 Br5 Cor(3d) 1.999998305 - -2.878853347 Hartree
62 Br5 Ryd(4d) 0.000259589 - 0.316628245 Hartree
63 Br5 Cor(3d) 1.999989464 - -2.893485801 Hartree
64 Br5 Ryd(4d) 0.007130065 - 0.730852991 Hartree
65 C6 Cor(1s) 1.999994254 - -10.382313659 Hartree
66 C6 Val(2s) 1.120138688 - -0.393370257 Hartree
67 C6 Ryd(3s) 0.000708715 - 1.051013476 Hartree
68 C6 Ryd(4s) 0.000021653 - 4.052517645 Hartree
69 C6 Val(2p) 1.129030407 - -0.265590215 Hartree
70 C6 Ryd(3p) 0.002439278 - 0.407207255 Hartree
71 C6 Val(2p) 1.220339271 - -0.279808773 Hartree
72 C6 Ryd(3p) 0.003906173 - 0.445137694 Hartree
73 C6 Val(2p) 1.250777901 - -0.292543490 Hartree
74 C6 Ryd(3p) 0.001749796 - 0.440323188 Hartree
75 C6 Ryd(3d) 0.001105317 - 1.955786528 Hartree
76 C6 Ryd(3d) 0.000324095 - 1.652057534 Hartree
77 C6 Ryd(3d) 0.000698551 - 1.802687764 Hartree
78 C6 Ryd(3d) 0.000646072 - 1.852796902 Hartree
79 C6 Ryd(3d) 0.001444965 - 1.971233968 Hartree
80 H7 Val(1s) 0.723517527 - -0.068081239 Hartree
81 H7 Ryd(2s) 0.000692985 - 0.490940937 Hartree
82 H8 Val(1s) 0.695976424 - -0.075715863 Hartree
83 H8 Ryd(2s) 0.000610715 - 0.489983753 Hartree
84 H9 Val(1s) 0.703432598 - -0.056354452 Hartree
85 H9 Ryd(2s) 0.000537996 - 0.482140622 Hartree
86 C10 Cor(1s) 1.999994254 - -10.382313659 Hartree
87 C10 Val(2s) 1.120138688 - -0.393370257 Hartree
88 C10 Ryd(3s) 0.000708715 - 1.051013476 Hartree
89 C10 Ryd(4s) 0.000021653 - 4.052517645 Hartree
90 C10 Val(2p) 1.129030407 - -0.265590215 Hartree
91 C10 Ryd(3p) 0.002439278 - 0.407207255 Hartree
92 C10 Val(2p) 1.220339271 - -0.279808773 Hartree
93 C10 Ryd(3p) 0.003906173 - 0.445137694 Hartree
94 C10 Val(2p) 1.250777901 - -0.292543490 Hartree
95 C10 Ryd(3p) 0.001749796 - 0.440323188 Hartree
96 C10 Ryd(3d) 0.001105317 - 1.955786528 Hartree
97 C10 Ryd(3d) 0.000324095 - 1.652057534 Hartree
98 C10 Ryd(3d) 0.000698551 - 1.802687764 Hartree
99 C10 Ryd(3d) 0.000646072 - 1.852796902 Hartree
100 C10 Ryd(3d) 0.001444965 - 1.971233968 Hartree
101 H11 Val(1s) 0.703432598 - -0.056354452 Hartree
102 H11 Ryd(2s) 0.000537996 - 0.482140622 Hartree
103 H12 Val(1s) 0.723517527 - -0.068081239 Hartree
104 H12 Ryd(2s) 0.000692985 - 0.490940937 Hartree
105 H13 Val(1s) 0.695976424 - -0.075715863 Hartree
106 H13 Ryd(2s) 0.000610715 - 0.489983753 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993958 - -10.484967222 Hartree
2 CR(1)C3 s(100.00%) 1.999993958 - -10.484967222 Hartree
3 CR(1)Br5 s(100.00%) 2.000000000 - -475.360758401 Hartree
4 CR(2)Br5 s(100.00%) 1.999999939 - -50.795790023 Hartree
5 CR(3)Br5 s(100.00%) 1.999885351 - -27.880853781 Hartree
6 CR(4)Br5 s(0.00%)p1.00(100.00%) 1.999999925 - -23.622109642 Hartree
7 CR(5)Br5 s(0.00%)p1.00(100.00%) 1.999994098 - -39.768158018 Hartree
8 CR(6)Br5 s(0.00%)p1.00(100.00%) 1.999999921 - -23.626681010 Hartree
9 CR(7)Br5 s(0.00%)p1.00(100.00%) 1.999990437 - -39.770194121 Hartree
10 CR(8)Br5 s(0.00%)p1.00(100.00%) 1.999999681 - -23.636332020 Hartree
11 CR(9)Br5 s(0.00%)p1.00(100.00%) 1.999979218 - -39.774474765 Hartree
12 CR(10)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998106 - -2.878855756 Hartree
13 CR(11)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997099 - -2.887648106 Hartree
14 CR(12)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999994679 - -2.891804668 Hartree
15 CR(13)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998305 - -2.878853347 Hartree
16 CR(14)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999989464 - -2.893485801 Hartree
17 CR(1)C6 s(100.00%) 1.999994254 - -10.382313659 Hartree
18 CR(1)C10 s(100.00%) 1.999994254 - -10.382313659 Hartree
19 LP(1)Br5 s(90.80%)p0.10(9.20%)d0.00(0.00%) 1.997323427 - -0.944426665 Hartree
20 LP(2)Br5 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.984622582 - -0.506450830 Hartree
21 BD(1)C1(H2) 1s(29.20%)p2.42(70.71%)d0.00(0.09%) 1.307461883 - -0.384814847 Hartree
22 BD(1)H2(C1) 2s(100.00%) 0.692722387 - -0.072053955 Hartree
23 BD(1)C1(C3) 1s(31.18%)p2.20(68.72%)d0.00(0.10%) 1.003689884 - -0.320577756 Hartree
24 BD(1)C3(C1) 3s(31.18%)p2.20(68.72%)d0.00(0.10%) 1.003689884 - -0.320577756 Hartree
25 BD(1)C1(Br5) 1s(4.63%)p20.54(95.16%)d0.04(0.20%) 0.736560721 - -0.390394914 Hartree
26 BD(1)Br5(C1) 5s(4.60%)p20.66(95.03%)d0.08(0.37%) 1.323801023 - -0.483097436 Hartree
27 BD(1)C1(C10) 1s(35.19%)p1.84(64.76%)d0.00(0.05%) 1.070146788 - -0.324045985 Hartree
28 BD(1)C10(C1) 10s(27.00%)p2.70(72.92%)d0.00(0.08%) 0.929247499 - -0.254589754 Hartree
29 BD(1)C3(H4) 3s(29.20%)p2.42(70.71%)d0.00(0.09%) 1.307461883 - -0.384814847 Hartree
30 BD(1)H4(C3) 4s(100.00%) 0.692722387 - -0.072053955 Hartree
31 BD(1)C3(Br5) 3s(4.63%)p20.54(95.16%)d0.04(0.20%) 0.736560721 - -0.390394914 Hartree
32 BD(1)Br5(C3) 5s(4.60%)p20.66(95.03%)d0.08(0.37%) 1.323801023 - -0.483097436 Hartree
33 BD(1)C3(C6) 3s(35.19%)p1.84(64.76%)d0.00(0.05%) 1.070146788 - -0.324045985 Hartree
34 BD(1)C6(C3) 6s(27.00%)p2.70(72.92%)d0.00(0.08%) 0.929247499 - -0.254589754 Hartree
35 BD(1)C6(H7) 6s(25.13%)p2.98(74.79%)d0.00(0.08%) 1.268426481 - -0.316823142 Hartree
36 BD(1)H7(C6) 7s(100.00%) 0.723517095 - -0.067629949 Hartree
37 BD(1)C6(H8) 6s(23.17%)p3.31(76.74%)d0.00(0.09%) 1.251710211 - -0.320702045 Hartree
38 BD(1)H8(C6) 8s(100.00%) 0.695975648 - -0.075100234 Hartree
39 BD(1)C6(H9) 6s(24.73%)p3.04(75.19%)d0.00(0.08%) 1.277784209 - -0.316520952 Hartree
40 BD(1)H9(C6) 9s(100.00%) 0.703432412 - -0.056048874 Hartree
41 BD(1)C10(H11) 10s(24.73%)p3.04(75.19%)d0.00(0.08%) 1.277784209 - -0.316520952 Hartree
42 BD(1)H11(C10) 11s(100.00%) 0.703432412 - -0.056048874 Hartree
43 BD(1)C10(H12) 10s(25.13%)p2.98(74.79%)d0.00(0.08%) 1.268426481 - -0.316823142 Hartree
44 BD(1)H12(C10) 12s(100.00%) 0.723517095 - -0.067629949 Hartree
45 BD(1)C10(H13) 10s(23.17%)p3.31(76.74%)d0.00(0.09%) 1.251710211 - -0.320702045 Hartree
46 BD(1)H13(C10) 13s(100.00%) 0.695975648 - -0.075100234 Hartree
47 RY(1)C1 s(0.15%)p99.99(95.02%)d31.59(4.83%) 0.004696190 - 0.728728088 Hartree
48 RY(2)C1 s(22.54%)p2.98(67.16%)d0.46(10.30%) 0.004126666 - 0.672430453 Hartree
49 RY(3)C1 s(9.35%)p6.87(64.20%)d2.83(26.44%) 0.001932183 - 0.855642247 Hartree
50 RY(4)C1 s(0.02%)p99.99(24.15%)d99.99(75.83%) 0.000924315 - 1.387384309 Hartree
51 RY(5)C1 s(25.41%)p0.64(16.23%)d2.30(58.36%) 0.000546053 - 1.300293305 Hartree
52 RY(6)C1 s(8.90%)p0.40(3.59%)d9.83(87.51%) 0.000435982 - 1.892028393 Hartree
53 RY(7)C1 s(40.08%)p0.15(5.87%)d1.35(54.05%) 0.000146767 - 2.059995769 Hartree
54 RY(8)C1 s(8.44%)p2.28(19.25%)d8.57(72.32%) 0.000059856 - 1.440179779 Hartree
55 RY(9)C1 s(0.82%)p5.56(4.57%)d99.99(94.61%) 0.000007014 - 1.746629958 Hartree
56 RY(10)C1 s(84.09%)p0.01(0.62%)d0.18(15.29%) 0.000001957 - 3.550545409 Hartree
57 RY(1)H2 s(100.00%) 0.001149643 - 0.387887006 Hartree
58 RY(1)C3 s(0.15%)p99.99(95.02%)d31.59(4.83%) 0.004696190 - 0.728728088 Hartree
59 RY(2)C3 s(22.54%)p2.98(67.16%)d0.46(10.30%) 0.004126666 - 0.672430453 Hartree
60 RY(3)C3 s(9.35%)p6.87(64.20%)d2.83(26.44%) 0.001932183 - 0.855642247 Hartree
61 RY(4)C3 s(0.02%)p99.99(24.15%)d99.99(75.83%) 0.000924315 - 1.387384309 Hartree
62 RY(5)C3 s(25.41%)p0.64(16.23%)d2.30(58.36%) 0.000546053 - 1.300293305 Hartree
63 RY(6)C3 s(8.90%)p0.40(3.59%)d9.83(87.51%) 0.000435982 - 1.892028393 Hartree
64 RY(7)C3 s(40.08%)p0.15(5.87%)d1.35(54.05%) 0.000146767 - 2.059995769 Hartree
65 RY(8)C3 s(8.44%)p2.28(19.25%)d8.57(72.32%) 0.000059856 - 1.440179779 Hartree
66 RY(9)C3 s(0.82%)p5.56(4.57%)d99.99(94.61%) 0.000007014 - 1.746629958 Hartree
67 RY(10)C3 s(84.09%)p0.01(0.62%)d0.18(15.29%) 0.000001957 - 3.550545409 Hartree
68 RY(1)H4 s(100.00%) 0.001149643 - 0.387887006 Hartree
69 RY(1)Br5 s(21.29%)p1.37(29.25%)d2.32(49.46%) 0.002548121 - 0.286492282 Hartree
70 RY(2)Br5 s(0.00%)p1.00(41.21%)d1.43(58.79%) 0.001207272 - 0.377698931 Hartree
71 RY(3)Br5 s(0.00%)p1.00(55.03%)d0.82(44.97%) 0.000867887 - 0.355311103 Hartree
72 RY(4)Br5 s(3.36%)p1.70(5.72%)d27.04(90.91%) 0.000301398 - 0.567454629 Hartree
73 RY(5)Br5 s(21.03%)p0.97(20.38%)d2.79(58.59%) 0.000176859 - 1.100225313 Hartree
74 RY(6)Br5 s(9.16%)p0.51(4.66%)d9.41(86.18%) 0.000076273 - 0.402894890 Hartree
75 RY(7)Br5 s(58.17%)p0.55(31.71%)d0.17(10.12%) 0.000026430 - 0.658542467 Hartree
76 RY(8)Br5 s(87.71%)p0.10(8.69%)d0.04(3.60%) 0.000018313 - 4.630982076 Hartree
77 RY(9)Br5 s(0.00%)p1.00(42.24%)d1.37(57.76%) 0.000007193 - 0.644901117 Hartree
78 RY(10)Br5 s(0.00%)p1.00(61.74%)d0.62(38.26%) 0.000003606 - 0.480090617 Hartree
79 RY(11)Br5 s(99.34%)p0.00(0.13%)d0.01(0.52%) 0.000000941 - 34.866139155 Hartree
80 RY(12)Br5 s(99.93%)p0.00(0.05%)d0.00(0.02%) 0.000000174 - 42.717420794 Hartree
81 RY(1)C6 s(2.83%)p33.66(95.23%)d0.69(1.94%) 0.004132407 - 0.548334046 Hartree
82 RY(2)C6 s(0.68%)p99.99(91.88%)d10.91(7.44%) 0.001553665 - 0.597528466 Hartree
83 RY(3)C6 s(8.77%)p9.74(85.41%)d0.66(5.82%) 0.000282151 - 0.549073457 Hartree
84 RY(4)C6 s(35.62%)p0.26(9.23%)d1.55(55.14%) 0.000142967 - 1.578781000 Hartree
85 RY(5)C6 s(22.29%)p0.14(3.05%)d3.35(74.67%) 0.000035987 - 2.102441522 Hartree
86 RY(6)C6 s(24.98%)p0.06(1.44%)d2.95(73.58%) 0.000007054 - 2.262636859 Hartree
87 RY(7)C6 s(25.76%)p0.19(4.96%)d2.69(69.28%) 0.000005149 - 1.562584825 Hartree
88 RY(8)C6 s(18.89%)p0.35(6.53%)d3.95(74.59%) 0.000001985 - 1.641674896 Hartree
89 RY(9)C6 s(0.15%)p6.23(0.94%)d99.99(98.91%) 0.000000495 - 1.653258416 Hartree
90 RY(10)C6 s(60.00%)p0.03(1.70%)d0.64(38.29%) 0.000000620 - 3.111771625 Hartree
91 RY(1)H7 s(100.00%) 0.000693417 - 0.490489647 Hartree
92 RY(1)H8 s(100.00%) 0.000611490 - 0.489368124 Hartree
93 RY(1)H9 s(100.00%) 0.000538182 - 0.481835045 Hartree
94 RY(1)C10 s(2.83%)p33.66(95.23%)d0.69(1.94%) 0.004132407 - 0.548334046 Hartree
95 RY(2)C10 s(0.68%)p99.99(91.88%)d10.91(7.44%) 0.001553665 - 0.597528466 Hartree
96 RY(3)C10 s(8.77%)p9.74(85.41%)d0.66(5.82%) 0.000282151 - 0.549073457 Hartree
97 RY(4)C10 s(35.62%)p0.26(9.23%)d1.55(55.14%) 0.000142967 - 1.578781000 Hartree
98 RY(5)C10 s(22.29%)p0.14(3.05%)d3.35(74.67%) 0.000035987 - 2.102441523 Hartree
99 RY(6)C10 s(24.98%)p0.06(1.44%)d2.95(73.58%) 0.000007054 - 2.262636860 Hartree
100 RY(7)C10 s(25.76%)p0.19(4.96%)d2.69(69.28%) 0.000005149 - 1.562584824 Hartree
101 RY(8)C10 s(18.89%)p0.35(6.53%)d3.95(74.59%) 0.000001985 - 1.641674892 Hartree
102 RY(9)C10 s(0.15%)p6.23(0.94%)d99.99(98.91%) 0.000000495 - 1.653258416 Hartree
103 RY(10)C10 s(60.00%)p0.03(1.70%)d0.64(38.29%) 0.000000620 - 3.111771627 Hartree
104 RY(1)H11 s(100.00%) 0.000538182 - 0.481835045 Hartree
105 RY(1)H12 s(100.00%) 0.000693417 - 0.490489647 Hartree
106 RY(1)H13 s(100.00%) 0.000611490 - 0.489368124 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 107 1.999993958 - -10.484967222 Hartree
2 CR(1)C3 108 1.999993958 - -10.484967222 Hartree
3 CR(1)Br5 109 2.000000000 - -475.360758401 Hartree
4 CR(2)Br5 110 1.999999939 - -50.795790023 Hartree
5 CR(3)Br5 111 1.999885351 - -27.880853781 Hartree
6 CR(4)Br5 112 1.999999925 - -23.622109642 Hartree
7 CR(5)Br5 113 1.999994098 - -39.768158018 Hartree
8 CR(6)Br5 114 1.999999921 - -23.626681010 Hartree
9 CR(7)Br5 115 1.999990437 - -39.770194121 Hartree
10 CR(8)Br5 116 1.999999681 - -23.636332020 Hartree
11 CR(9)Br5 117 1.999979218 - -39.774474765 Hartree
12 CR(10)Br5 118 1.999998106 - -2.878855756 Hartree
13 CR(11)Br5 119 1.999997099 - -2.887648106 Hartree
14 CR(12)Br5 120 1.999994679 - -2.891804668 Hartree
15 CR(13)Br5 121 1.999998305 - -2.878853347 Hartree
16 CR(14)Br5 122 1.999989464 - -2.893485801 Hartree
17 CR(1)C6 123 1.999994254 - -10.382313659 Hartree
18 CR(1)C10 124 1.999994254 - -10.382313659 Hartree
19 LP(1)Br5 125 1.997323427 - -0.944426665 Hartree
20 LP(2)Br5 126 1.984622582 - -0.506450830 Hartree
21 BD(1)C1-H2 127, 128 1.983165612 - -0.730436937 Hartree
22 BD(1)C1-C3 129, 130 1.987238254 - -0.837093199 Hartree
23 BD(1)C1-Br5 131, 132 1.921866670 - -0.624605862 Hartree
24 BD(1)C1-C10 133, 134 1.989406030 - -0.783312374 Hartree
25 BD(1)C3-H4 135, 136 1.983165612 - -0.730436937 Hartree
26 BD(1)C3-Br5 137, 138 1.921866670 - -0.624605862 Hartree
27 BD(1)C3-C6 139, 140 1.989406030 - -0.783312374 Hartree
28 BD(1)C6-H7 141, 142 1.986611193 - -0.662409768 Hartree
29 BD(1)C6-H8 143, 144 1.940703132 - -0.655040073 Hartree
30 BD(1)C6-H9 145, 146 1.976764147 - -0.657043332 Hartree
31 BD(1)C10-H11 147, 148 1.976764147 - -0.657043332 Hartree
32 BD(1)C10-H12 149, 150 1.986611193 - -0.662409768 Hartree
33 BD(1)C10-H13 151, 152 1.940703132 - -0.655040073 Hartree
34 BD*(1)C1-H2 0.017018658 - 0.273568136 Hartree
35 BD*(1)C1-C3 0.020141513 - 0.195937687 Hartree
36 BD*(1)C1-Br5 0.138495074 - -0.248886488 Hartree
37 BD*(1)C1-C10 0.009988258 - 0.204676636 Hartree
38 BD*(1)C3-H4 0.017018658 - 0.273568136 Hartree
39 BD*(1)C3-Br5 0.138495074 - -0.248886488 Hartree
40 BD*(1)C3-C6 0.009988258 - 0.204676636 Hartree
41 BD*(1)C6-H7 0.005332383 - 0.277956677 Hartree
42 BD*(1)C6-H8 0.006982728 - 0.259237794 Hartree
43 BD*(1)C6-H9 0.004452474 - 0.284473505 Hartree
44 BD*(1)C10-H11 0.004452474 - 0.284473505 Hartree
45 BD*(1)C10-H12 0.005332383 - 0.277956677 Hartree
46 BD*(1)C10-H13 0.006982728 - 0.259237794 Hartree
47 RY(1)C1 153 0.004696190 - 0.728728088 Hartree
48 RY(2)C1 154 0.004126666 - 0.672430453 Hartree
49 RY(3)C1 155 0.001932183 - 0.855642247 Hartree
50 RY(4)C1 156 0.000924315 - 1.387384309 Hartree
51 RY(5)C1 157 0.000546053 - 1.300293305 Hartree
52 RY(6)C1 158 0.000435982 - 1.892028393 Hartree
53 RY(7)C1 159 0.000146767 - 2.059995769 Hartree
54 RY(8)C1 160 0.000059856 - 1.440179779 Hartree
55 RY(9)C1 161 0.000007014 - 1.746629958 Hartree
56 RY(10)C1 162 0.000001957 - 3.550545409 Hartree
57 RY(1)H2 163 0.001149643 - 0.387887006 Hartree
58 RY(1)C3 164 0.004696190 - 0.728728088 Hartree
59 RY(2)C3 165 0.004126666 - 0.672430453 Hartree
60 RY(3)C3 166 0.001932183 - 0.855642247 Hartree
61 RY(4)C3 167 0.000924315 - 1.387384309 Hartree
62 RY(5)C3 168 0.000546053 - 1.300293305 Hartree
63 RY(6)C3 169 0.000435982 - 1.892028393 Hartree
64 RY(7)C3 170 0.000146767 - 2.059995769 Hartree
65 RY(8)C3 171 0.000059856 - 1.440179779 Hartree
66 RY(9)C3 172 0.000007014 - 1.746629958 Hartree
67 RY(10)C3 173 0.000001957 - 3.550545409 Hartree
68 RY(1)H4 174 0.001149643 - 0.387887006 Hartree
69 RY(1)Br5 175 0.002548121 - 0.286492282 Hartree
70 RY(2)Br5 176 0.001207272 - 0.377698931 Hartree
71 RY(3)Br5 177 0.000867887 - 0.355311103 Hartree
72 RY(4)Br5 178 0.000301398 - 0.567454629 Hartree
73 RY(5)Br5 179 0.000176859 - 1.100225313 Hartree
74 RY(6)Br5 180 0.000076273 - 0.402894890 Hartree
75 RY(7)Br5 181 0.000026430 - 0.658542467 Hartree
76 RY(8)Br5 182 0.000018313 - 4.630982076 Hartree
77 RY(9)Br5 183 0.000007193 - 0.644901117 Hartree
78 RY(10)Br5 184 0.000003606 - 0.480090617 Hartree
79 RY(11)Br5 185 0.000000941 - 34.866139155 Hartree
80 RY(12)Br5 186 0.000000174 - 42.717420794 Hartree
81 RY(1)C6 187 0.004132407 - 0.548334046 Hartree
82 RY(2)C6 188 0.001553665 - 0.597528466 Hartree
83 RY(3)C6 189 0.000282151 - 0.549073457 Hartree
84 RY(4)C6 190 0.000142967 - 1.578781000 Hartree
85 RY(5)C6 191 0.000035987 - 2.102441522 Hartree
86 RY(6)C6 192 0.000007054 - 2.262636859 Hartree
87 RY(7)C6 193 0.000005149 - 1.562584825 Hartree
88 RY(8)C6 194 0.000001985 - 1.641674896 Hartree
89 RY(9)C6 195 0.000000495 - 1.653258416 Hartree
90 RY(10)C6 196 0.000000620 - 3.111771625 Hartree
91 RY(1)H7 197 0.000693417 - 0.490489647 Hartree
92 RY(1)H8 198 0.000611490 - 0.489368124 Hartree
93 RY(1)H9 199 0.000538182 - 0.481835045 Hartree
94 RY(1)C10 200 0.004132407 - 0.548334046 Hartree
95 RY(2)C10 201 0.001553665 - 0.597528466 Hartree
96 RY(3)C10 202 0.000282151 - 0.549073457 Hartree
97 RY(4)C10 203 0.000142967 - 1.578781000 Hartree
98 RY(5)C10 204 0.000035987 - 2.102441523 Hartree
99 RY(6)C10 205 0.000007054 - 2.262636860 Hartree
100 RY(7)C10 206 0.000005149 - 1.562584824 Hartree
101 RY(8)C10 207 0.000001985 - 1.641674892 Hartree
102 RY(9)C10 208 0.000000495 - 1.653258416 Hartree
103 RY(10)C10 209 0.000000620 - 3.111771627 Hartree
104 RY(1)H11 210 0.000538182 - 0.481835045 Hartree
105 RY(1)H12 211 0.000693417 - 0.490489647 Hartree
106 RY(1)H13 212 0.000611490 - 0.489368124 Hartree

Quote

Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner