WebMO Job Summary

154435: C6H13Br, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C6H13Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2808.18940429 Hartree
Dipole Moment 2.2204 Debye
Server class (155329)
CPU time 54.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.0413274 0.06809135272
b 1.2790951 0.04266601997
c 0.9727038 0.03244590629

Partial Charges

Atom Symbol Charge
1 C -0.445120  
2 C -0.115151  
3 C -0.073142  
4 C -0.260689  
5 H 0.133041  
6 C -0.447401  
7 H 0.146530  
8 H 0.167705  
9 H 0.138121  
10 H 0.127831  
11 H 0.132623  
12 C -0.456770  
13 H 0.143086  
14 H 0.144926  
15 H 0.173919  
16 Br -0.171374  
17 H 0.174415  
18 H 0.168965  
19 H 0.168888  
20 H 0.149596  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.88679
2 - 2 - -61.84867
3 - 2 - -56.36855
4 - 2 - -56.36508
5 - 2 - -56.36497
6 - 2 - -10.24595
7 - 2 - -10.20218
8 - 2 - -10.18977
9 - 2 - -10.18484
10 - 2 - -10.17541
11 - 2 - -10.16754
12 - 2 - -8.55893
13 - 2 - -6.51187
14 - 2 - -6.50004
15 - 2 - -6.50003
16 - 2 - -2.62758
17 - 2 - -2.62428
18 - 2 - -2.62427
19 - 2 - -2.61483
20 - 2 - -2.61483
21 - 2 - -0.83617
22 - 2 - -0.77229
23 - 2 - -0.72624
24 - 2 - -0.71249
25 - 2 - -0.6568
26 - 2 - -0.60585
27 - 2 - -0.54497
28 - 2 - -0.46903
29 - 2 - -0.46367
30 - 2 - -0.45286
31 - 2 - -0.42452
32 - 2 - -0.39691
33 - 2 - -0.39253
34 - 2 - -0.38345
35 - 2 - -0.38165
36 - 2 - -0.35659
37 - 2 - -0.34434
38 - 2 - -0.32875
39 - 2 - -0.3215
40 - 2 - -0.31791
41 - 2 - -0.26411
42 - 2 - -0.2606
43 - 0 - 0.00396
44 - 0 - 0.07293
45 - 0 - 0.1139
46 - 0 - 0.11661
47 - 0 - 0.12675
48 - 0 - 0.14245
49 - 0 - 0.14703
50 - 0 - 0.15785
51 - 0 - 0.1754
52 - 0 - 0.17866
53 - 0 - 0.18358
54 - 0 - 0.19436
55 - 0 - 0.19965
56 - 0 - 0.21471
57 - 0 - 0.22786
58 - 0 - 0.23189
59 - 0 - 0.24411
60 - 0 - 0.25429
61 - 0 - 0.28304
62 - 0 - 0.3347
63 - 0 - 0.4236
64 - 0 - 0.43808
65 - 0 - 0.45762
66 - 0 - 0.4669
67 - 0 - 0.48411
68 - 0 - 0.50741
69 - 0 - 0.51598
70 - 0 - 0.51759
71 - 0 - 0.52713
72 - 0 - 0.55548
73 - 0 - 0.56315
74 - 0 - 0.58134
75 - 0 - 0.61795
76 - 0 - 0.64458
77 - 0 - 0.66357
78 - 0 - 0.68004
79 - 0 - 0.68852
80 - 0 - 0.71289
81 - 0 - 0.7532
82 - 0 - 0.75742
83 - 0 - 0.79281
84 - 0 - 0.82248
85 - 0 - 0.83681
86 - 0 - 0.84058
87 - 0 - 0.87291
88 - 0 - 0.88423
89 - 0 - 0.89158
90 - 0 - 0.90336
91 - 0 - 0.91728
92 - 0 - 0.92747
93 - 0 - 0.93723
94 - 0 - 0.94631
95 - 0 - 0.96145
96 - 0 - 0.97083
97 - 0 - 0.99223
98 - 0 - 1.00781
99 - 0 - 1.02752
100 - 0 - 1.03189
101 - 0 - 1.08157
102 - 0 - 1.11341
103 - 0 - 1.26996
104 - 0 - 1.29309
105 - 0 - 1.41679
106 - 0 - 1.46067
107 - 0 - 1.56379
108 - 0 - 1.59833
109 - 0 - 1.63556
110 - 0 - 1.65198
111 - 0 - 1.71441
112 - 0 - 1.72613
113 - 0 - 1.75036
114 - 0 - 1.77473
115 - 0 - 1.81495
116 - 0 - 1.8605
117 - 0 - 1.93956
118 - 0 - 1.94942
119 - 0 - 1.98435
120 - 0 - 2.01727
121 - 0 - 2.03467
122 - 0 - 2.07318
123 - 0 - 2.0915
124 - 0 - 2.13588
125 - 0 - 2.16391
126 - 0 - 2.22766
127 - 0 - 2.29649
128 - 0 - 2.30147
129 - 0 - 2.32689
130 - 0 - 2.331
131 - 0 - 2.34476
132 - 0 - 2.39993
133 - 0 - 2.47045
134 - 0 - 2.54266
135 - 0 - 2.60727
136 - 0 - 2.67806
137 - 0 - 2.73226
138 - 0 - 2.7553
139 - 0 - 4.08945
140 - 0 - 4.19893
141 - 0 - 4.26994
142 - 0 - 4.38651
143 - 0 - 4.46504
144 - 0 - 4.58478
145 - 0 - 8.69392
146 - 0 - 74.04791
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.69080  
2 C -0.25094  
3 C -0.27311  
4 C -0.45264  
5 H 0.23425  
6 C -0.68191  
7 H 0.22646  
8 H 0.23667  
9 H 0.23058  
10 H 0.22844  
11 H 0.25098  
12 C -0.68216  
13 H 0.23401  
14 H 0.23198  
15 H 0.24174  
16 Br -0.06950  
17 H 0.25940  
18 H 0.25027  
19 H 0.24069  
20 H 0.23559  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999356443 - -10.055218896
2 C1 Val(2S) 1.101253574 - -0.269897468
3 C1 Ryd(3S) 0.000543930 - 1.267349503
4 C1 Ryd(4S) 0.000017303 - 4.224096728
5 C1 Val(2p) 1.199879229 - -0.092502980
6 C1 Ryd(3p) 0.002199186 - 0.665800203
7 C1 Val(2p) 1.126332536 - -0.091154125
8 C1 Ryd(3p) 0.001711738 - 0.574968547
9 C1 Val(2p) 1.254361167 - -0.093877848
10 C1 Ryd(3p) 0.001870758 - 0.651050286
11 C1 Ryd(3d) 0.000750346 - 2.152209536
12 C1 Ryd(3d) 0.000558272 - 1.990242661
13 C1 Ryd(3d) 0.000519344 - 1.970749490
14 C1 Ryd(3d) 0.000582967 - 2.005950554
15 C1 Ryd(3d) 0.000859732 - 2.142434290
16 C2 Cor(1S) 1.999033711 - -10.119259081
17 C2 Val(2S) 1.051593226 - -0.297990023
18 C2 Ryd(3S) 0.001908852 - 1.295417643
19 C2 Ryd(4S) 0.000014226 - 4.238899034
20 C2 Val(2p) 1.026481800 - -0.120700362
21 C2 Ryd(3p) 0.004250058 - 0.688403480
22 C2 Val(2p) 0.972406938 - -0.146418638
23 C2 Ryd(3p) 0.004068219 - 0.731177294
24 C2 Val(2p) 1.181852263 - -0.120338681
25 C2 Ryd(3p) 0.004301787 - 0.814494001
26 C2 Ryd(3d) 0.001281033 - 2.145157288
27 C2 Ryd(3d) 0.000623605 - 1.999793986
28 C2 Ryd(3d) 0.000808394 - 1.908730695
29 C2 Ryd(3d) 0.000896255 - 2.061198400
30 C2 Ryd(3d) 0.001418978 - 2.186048090
31 C3 Cor(1S) 1.999131893 - -10.059507458
32 C3 Val(2S) 0.971323955 - -0.229053727
33 C3 Ryd(3S) 0.001230114 - 1.509641811
34 C3 Ryd(4S) 0.000026241 - 4.334312237
35 C3 Val(2p) 1.043475920 - -0.084082712
36 C3 Ryd(3p) 0.001737833 - 0.746791328
37 C3 Val(2p) 1.174681222 - -0.090773425
38 C3 Ryd(3p) 0.004422398 - 0.873968746
39 C3 Val(2p) 1.070535008 - -0.082811220
40 C3 Ryd(3p) 0.002792319 - 0.784450790
41 C3 Ryd(3d) 0.000544305 - 2.125907146
42 C3 Ryd(3d) 0.000663550 - 2.091665584
43 C3 Ryd(3d) 0.000687896 - 2.012651596
44 C3 Ryd(3d) 0.001022784 - 2.147690146
45 C3 Ryd(3d) 0.000836687 - 2.291437656
46 C4 Cor(1S) 1.999329916 - -10.049377032
47 C4 Val(2S) 1.031429029 - -0.232380378
48 C4 Ryd(3S) 0.000866513 - 1.407257400
49 C4 Ryd(4S) 0.000021789 - 4.295127259
50 C4 Val(2p) 1.156744948 - -0.073886645
51 C4 Ryd(3p) 0.002704591 - 0.730262823
52 C4 Val(2p) 1.056777011 - -0.065110210
53 C4 Ryd(3p) 0.001663827 - 0.653506113
54 C4 Val(2p) 1.196357943 - -0.076676694
55 C4 Ryd(3p) 0.003177287 - 0.783771617
56 C4 Ryd(3d) 0.000802785 - 2.142345379
57 C4 Ryd(3d) 0.000285479 - 1.959721443
58 C4 Ryd(3d) 0.000384604 - 2.021783296
59 C4 Ryd(3d) 0.000776472 - 2.171111378
60 C4 Ryd(3d) 0.001316920 - 2.237236535
61 H5 Val(1S) 0.764271129 - 0.089489610
62 H5 Ryd(2S) 0.001483231 - 0.670556646
63 C6 Cor(1S) 1.999452447 - -10.037531228
64 C6 Val(2S) 1.099990759 - -0.244709934
65 C6 Ryd(3S) 0.000338308 - 1.263770685
66 C6 Ryd(4S) 0.000014567 - 4.245544594
67 C6 Val(2p) 1.250008047 - -0.070850832
68 C6 Ryd(3p) 0.001689220 - 0.690536316
69 C6 Val(2p) 1.095169578 - -0.059926531
70 C6 Ryd(3p) 0.001155212 - 0.583153867
71 C6 Val(2p) 1.229537884 - -0.069144982
72 C6 Ryd(3p) 0.001279247 - 0.657867199
73 C6 Ryd(3d) 0.000898906 - 2.079708777
74 C6 Ryd(3d) 0.000411332 - 1.970934889
75 C6 Ryd(3d) 0.000383098 - 1.962035294
76 C6 Ryd(3d) 0.000524739 - 2.125699934
77 C6 Ryd(3d) 0.001055168 - 2.202553394
78 H7 Val(1S) 0.772646389 - 0.095108552
79 H7 Ryd(2S) 0.000893358 - 0.699314589
80 H8 Val(1S) 0.761977927 - 0.106233769
81 H8 Ryd(2S) 0.001355844 - 0.709739324
82 H9 Val(1S) 0.768550090 - 0.093595360
83 H9 Ryd(2S) 0.000867898 - 0.657626778
84 H10 Val(1S) 0.770072089 - 0.086197742
85 H10 Ryd(2S) 0.001488308 - 0.676824535
86 H11 Val(1S) 0.746853170 - 0.079635289
87 H11 Ryd(2S) 0.002167921 - 0.689402639
88 C12 Cor(1S) 1.999414394 - -10.042235731
89 C12 Val(2S) 1.093372838 - -0.249177670
90 C12 Ryd(3S) 0.000475078 - 1.308036825
91 C12 Ryd(4S) 0.000016348 - 4.216832331
92 C12 Val(2p) 1.246274778 - -0.081013437
93 C12 Ryd(3p) 0.002825782 - 0.726511521
94 C12 Val(2p) 1.253974684 - -0.081138931
95 C12 Ryd(3p) 0.001607048 - 0.694789832
96 C12 Val(2p) 1.079532556 - -0.067135553
97 C12 Ryd(3p) 0.001397372 - 0.563900109
98 C12 Ryd(3d) 0.000672849 - 2.062671696
99 C12 Ryd(3d) 0.000530397 - 1.972570942
100 C12 Ryd(3d) 0.000670981 - 2.012015198
101 C12 Ryd(3d) 0.000701614 - 2.078756259
102 C12 Ryd(3d) 0.000692216 - 2.240101692
103 H13 Val(1S) 0.765141028 - 0.087421693
104 H13 Ryd(2S) 0.000844059 - 0.662757392
105 H14 Val(1S) 0.767245356 - 0.089467275
106 H14 Ryd(2S) 0.000776090 - 0.691894474
107 H15 Val(1S) 0.757019423 - 0.098789048
108 H15 Ryd(2S) 0.001242658 - 0.715247453
109 Br16 Cor(1S) 2.000000000 - -476.666239245
110 Br16 Cor(2S) 1.999962101 - -66.982495854
111 Br16 Cor(3S) 1.999821663 - -9.320349163
112 Br16 Val(4S) 1.893766603 - -0.970346472
113 Br16 Ryd(5S) 0.002001815 - 0.483141467
114 Br16 Ryd(6S) 0.000025518 - 1.668735510
115 Br16 Ryd(8S) 0.000001246 - 54.499365600
116 Br16 Ryd(7S) 0.000000223 - 28.024334480
117 Br16 Cor(2p) 1.999990425 - -56.314121591
118 Br16 Cor(3p) 1.999971429 - -6.547321405
119 Br16 Val(4p) 1.779177037 - -0.260801383
120 Br16 Ryd(5p) 0.001161867 - 0.655691923
121 Br16 Cor(2p) 1.999987604 - -56.315154557
122 Br16 Cor(3p) 1.999938244 - -6.550343836
123 Br16 Val(4p) 1.514557130 - -0.245641550
124 Br16 Ryd(5p) 0.002106358 - 0.621096063
125 Br16 Cor(2p) 1.999996038 - -56.313687059
126 Br16 Cor(3p) 1.999980012 - -6.546141044
127 Br16 Val(4p) 1.871037581 - -0.266329221
128 Br16 Ryd(5p) 0.001120515 - 0.571813881
129 Br16 Cor(3d) 1.999886690 - -2.622766153
130 Br16 Ryd(4d) 0.001601413 - 0.859005296
131 Br16 Cor(3d) 1.999966226 - -2.618533970
132 Br16 Ryd(4d) 0.000630130 - 0.667743205
133 Br16 Cor(3d) 1.999924635 - -2.621668875
134 Br16 Ryd(4d) 0.001002947 - 0.744881539
135 Br16 Cor(3d) 1.999956008 - -2.622857594
136 Br16 Ryd(4d) 0.001105710 - 0.730589613
137 Br16 Cor(3d) 1.999973253 - -2.619218708
138 Br16 Ryd(4d) 0.000845742 - 0.680445382
139 H17 Val(1S) 0.738556920 - 0.096314298
140 H17 Ryd(2S) 0.002044876 - 0.629118966
141 H18 Val(1S) 0.748635724 - 0.090647791
142 H18 Ryd(2S) 0.001094802 - 0.643834828
143 H19 Val(1S) 0.758180212 - 0.085625524
144 H19 Ryd(2S) 0.001125875 - 0.686771771
145 H20 Val(1S) 0.763255997 - 0.071305219
146 H20 Ryd(2S) 0.001158905 - 0.657375955

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.87%)p2.59(72.08%)d0.00(0.05%) 0.975156216 - -0.112242422
2 BD(1)C2(C1) 2s(29.97%)p2.34(69.99%)d0.00(0.05%) 1.028592829 - -0.143501360
3 BD(1)C1(H18) 1s(24.35%)p3.10(75.59%)d0.00(0.06%) 1.245605929 - -0.138474583
4 BD(1)H18(C1) 18s(100.00%) 0.748635217 - 0.091129420
5 BD(1)C1(H19) 1s(24.16%)p3.14(75.78%)d0.00(0.06%) 1.239717910 - -0.138986917
6 BD(1)H19(C1) 19s(100.00%) 0.758178853 - 0.086408647
7 BD(1)C1(H20) 1s(23.61%)p3.23(76.33%)d0.00(0.06%) 1.225581746 - -0.140324942
8 BD(1)H20(C1) 20s(100.00%) 0.763253552 - 0.072339158
9 BD(1)C2(C3) 2s(31.12%)p2.21(68.84%)d0.00(0.04%) 1.026457539 - -0.137881230
10 BD(1)C3(C2) 3s(25.88%)p2.86(74.07%)d0.00(0.05%) 0.990437112 - -0.118183650
11 BD(1)C2(Br16) 2s(13.62%)p6.33(86.26%)d0.01(0.13%) 0.921837892 - -0.230527266
12 BD(1)Br16(C2) 16s(11.72%)p7.51(88.04%)d0.02(0.23%) 1.113844721 - -0.270173851
13 BD(1)C2(H17) 2s(25.39%)p2.94(74.53%)d0.00(0.08%) 1.260414157 - -0.157476869
14 BD(1)H17(C2) 17s(100.00%) 0.738544043 - 0.098805642
15 BD(1)C3(C4) 3s(27.02%)p2.70(72.94%)d0.00(0.04%) 1.024071406 - -0.110641842
16 BD(1)C4(C3) 4s(27.52%)p2.63(72.44%)d0.00(0.04%) 0.978815723 - -0.091946480
17 BD(1)C3(H11) 3s(20.71%)p3.82(79.21%)d0.00(0.08%) 1.224924311 - -0.127541099
18 BD(1)H11(C3) 11s(100.00%) 0.746843840 - 0.081700888
19 BD(1)C3(C12) 3s(26.43%)p2.78(73.53%)d0.00(0.04%) 1.024077366 - -0.115177797
20 BD(1)C12(C3) 12s(27.83%)p2.59(72.13%)d0.00(0.04%) 0.976592181 - -0.091278236
21 BD(1)C4(H5) 4s(22.40%)p3.46(77.53%)d0.00(0.07%) 1.227521795 - -0.118833882
22 BD(1)H5(C4) 5s(100.00%) 0.764268780 - 0.090512469
23 BD(1)C4(C6) 4s(27.48%)p2.64(72.48%)d0.00(0.04%) 1.015162683 - -0.101611934
24 BD(1)C6(C4) 6s(27.76%)p2.60(72.20%)d0.00(0.04%) 0.987047453 - -0.085250442
25 BD(1)C4(H10) 4s(22.60%)p3.42(77.33%)d0.00(0.07%) 1.223944009 - -0.119415034
26 BD(1)H10(C4) 10s(100.00%) 0.770069051 - 0.087351666
27 BD(1)C6(H7) 6s(23.82%)p3.20(76.11%)d0.00(0.06%) 1.225438250 - -0.114440038
28 BD(1)H7(C6) 7s(100.00%) 0.772646014 - 0.095514446
29 BD(1)C6(H8) 6s(24.63%)p3.06(75.31%)d0.00(0.06%) 1.240424005 - -0.115434765
30 BD(1)H8(C6) 8s(100.00%) 0.761974311 - 0.107517312
31 BD(1)C6(H9) 6s(23.78%)p3.20(76.16%)d0.00(0.06%) 1.225514642 - -0.113582693
32 BD(1)H9(C6) 9s(100.00%) 0.768549962 - 0.093832368
33 BD(1)C12(H13) 12s(23.84%)p3.19(76.10%)d0.00(0.06%) 1.229349289 - -0.123724407
34 BD(1)H13(C12) 13s(100.00%) 0.765140843 - 0.087707624
35 BD(1)C12(H14) 12s(23.95%)p3.17(75.98%)d0.00(0.06%) 1.227863366 - -0.122566533
36 BD(1)H14(C12) 14s(100.00%) 0.767245288 - 0.089640589
37 BD(1)C12(H15) 12s(24.34%)p3.11(75.60%)d0.00(0.06%) 1.243215837 - -0.126235238
38 BD(1)H15(C12) 15s(100.00%) 0.757016083 - 0.100024392
39 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999357266 - -10.055177690
40 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999036203 - -10.119078069
41 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999130035 - -10.059535874
42 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999329462 - -10.049218577
43 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999452354 - -10.037352366
44 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999414899 - -10.042058195
45 CR(1)Br16 s(100.00%) 2.000000000 - -476.666239070
46 CR(2)Br16 s(100.00%) 1.999961949 - -66.982677809
47 CR(3)Br16 s(100.00%)p0.00(0.00%) 1.999821516 - -9.320324422
48 CR(4)Br16 s(0.00%)p1.00(100.00%) 1.999990416 - -56.314116101
49 CR(5)Br16 s(0.00%)p1.00(100.00%) 1.999971364 - -6.547313532
50 CR(6)Br16 s(0.00%)p1.00(100.00%) 1.999987598 - -56.315150003
51 CR(7)Br16 s(0.00%)p1.00(100.00%) 1.999938215 - -6.550294516
52 CR(8)Br16 s(0.00%)p1.00(100.00%) 1.999996037 - -56.313684502
53 CR(9)Br16 s(0.00%)p1.00(100.00%) 1.999979976 - -6.546149437
54 CR(10)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999887111 - -2.622766355
55 CR(11)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999966355 - -2.618534081
56 CR(12)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999924830 - -2.621669064
57 CR(13)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999955787 - -2.622857729
58 CR(14)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999973015 - -2.619218729
59 LP(1)Br16 s(87.30%)p0.15(12.70%)d0.00(0.00%) 1.996169819 - -0.911258255
60 LP(2)Br16 s(0.68%)p99.99(99.31%)d0.02(0.01%) 1.981605085 - -0.277958190
61 LP(3)Br16 s(0.42%)p99.99(99.56%)d0.03(0.01%) 1.974509574 - -0.274420701
62 RY*(1)C1 s(0.28%)p99.99(93.85%)d20.70(5.86%) 0.002508463 - 0.802490147
63 RY*(2)C1 s(1.60%)p55.80(89.35%)d5.65(9.05%) 0.001979494 - 0.814891419
64 RY*(3)C1 s(54.95%)p0.72(39.77%)d0.10(5.28%) 0.000465172 - 1.054093347
65 RY*(4)C1 s(17.05%)p2.87(48.84%)d2.00(34.12%) 0.000252873 - 1.243689298
66 RY*(5)C1 s(25.23%)p0.54(13.69%)d2.42(61.09%) 0.000115166 - 1.873726263
67 RY*(6)C1 s(2.14%)p1.61(3.44%)d44.14(94.42%) 0.000020611 - 2.033792505
68 RY*(7)C1 s(2.60%)p1.39(3.63%)d36.02(93.77%) 0.000010661 - 1.939130590
69 RY*(8)C1 s(1.81%)p1.93(3.50%)d52.31(94.69%) 0.000011247 - 1.891100881
70 RY*(9)C1 s(2.21%)p0.90(1.98%)d43.34(95.81%) 0.000012437 - 2.108389645
71 RY*(10)C1 s(92.14%)p0.02(2.18%)d0.06(5.68%) 0.000001336 - 3.866102939
72 RY*(1)C2 s(0.02%)p99.99(94.24%)d99.99(5.74%) 0.004883276 - 0.823038480
73 RY*(2)C2 s(3.63%)p24.37(88.49%)d2.17(7.88%) 0.004012655 - 0.914170866
74 RY*(3)C2 s(0.35%)p99.99(89.70%)d28.47(9.95%) 0.003521672 - 0.811403423
75 RY*(4)C2 s(58.96%)p0.04(2.10%)d0.66(38.94%) 0.000844355 - 1.639158560
76 RY*(5)C2 s(4.50%)p1.84(8.30%)d19.36(87.20%) 0.000495128 - 1.895401049
77 RY*(6)C2 s(0.07%)p64.38(4.62%)d99.99(95.31%) 0.000415617 - 1.983369883
78 RY*(7)C2 s(0.65%)p0.87(0.56%)d99.99(98.79%) 0.000253611 - 2.069175778
79 RY*(8)C2 s(29.08%)p0.13(3.66%)d2.31(67.25%) 0.000141984 - 1.895269829
80 RY*(9)C2 s(15.89%)p0.46(7.26%)d4.84(76.84%) 0.000027067 - 2.178973835
81 RY*(10)C2 s(86.75%)p0.02(1.46%)d0.14(11.80%) 0.000005362 - 3.843116216
82 RY*(1)C3 s(1.66%)p56.05(93.02%)d3.20(5.32%) 0.004582233 - 1.049204241
83 RY*(2)C3 s(1.49%)p61.64(92.08%)d4.30(6.43%) 0.002805421 - 0.920134947
84 RY*(3)C3 s(0.84%)p99.99(86.13%)d15.53(13.03%) 0.001392407 - 0.961574365
85 RY*(4)C3 s(83.84%)p0.06(5.35%)d0.13(10.81%) 0.000586643 - 1.577450593
86 RY*(5)C3 s(0.16%)p32.15(5.19%)d99.99(94.65%) 0.000411075 - 2.007650637
87 RY*(6)C3 s(8.12%)p0.27(2.19%)d11.05(89.70%) 0.000290077 - 1.902596188
88 RY*(7)C3 s(3.81%)p2.08(7.92%)d23.18(88.27%) 0.000142920 - 1.988235434
89 RY*(8)C3 s(0.03%)p99.99(5.01%)d99.99(94.97%) 0.000151756 - 2.140658528
90 RY*(9)C3 s(1.45%)p2.26(3.28%)d65.61(95.27%) 0.000091654 - 2.134152927
91 RY*(10)C3 s(98.56%)p0.00(0.08%)d0.01(1.36%) 0.000017712 - 4.221710900
92 RY*(1)C4 s(0.04%)p99.99(93.80%)d99.99(6.16%) 0.004261324 - 1.014083333
93 RY*(2)C4 s(0.02%)p99.99(83.31%)d99.99(16.67%) 0.001732019 - 0.939223860
94 RY*(3)C4 s(2.47%)p33.72(83.39%)d5.72(14.14%) 0.000828530 - 0.875952501
95 RY*(4)C4 s(84.96%)p0.09(7.65%)d0.09(7.39%) 0.000579297 - 1.442746376
96 RY*(5)C4 s(0.02%)p9.93(0.20%)d99.99(99.78%) 0.000272263 - 1.933046173
97 RY*(6)C4 s(0.52%)p14.96(7.80%)d99.99(91.68%) 0.000140675 - 2.098882865
98 RY*(7)C4 s(37.38%)p0.31(11.59%)d1.37(51.04%) 0.000034042 - 2.648889251
99 RY*(8)C4 s(63.91%)p0.09(5.72%)d0.48(30.37%) 0.000002588 - 3.133986693
100 RY*(9)C4 s(4.98%)p0.34(1.69%)d18.74(93.33%) 0.000008936 - 2.140598448
101 RY*(10)C4 s(5.71%)p0.89(5.07%)d15.62(89.22%) 0.000005767 - 2.158308695
102 RY*(1)H5 s(100.00%) 0.001485580 - 0.669533788
103 RY*(1)C6 s(3.66%)p24.17(88.46%)d2.15(7.88%) 0.002043557 - 0.862189297
104 RY*(2)C6 s(0.01%)p99.99(77.64%)d99.99(22.35%) 0.001389637 - 1.005408143
105 RY*(3)C6 s(7.44%)p11.42(84.94%)d1.02(7.62%) 0.000361065 - 0.739409421
106 RY*(4)C6 s(63.51%)p0.20(12.48%)d0.38(24.01%) 0.000160561 - 1.530830037
107 RY*(5)C6 s(25.13%)p0.44(11.02%)d2.54(63.85%) 0.000051077 - 1.748197990
108 RY*(6)C6 s(98.23%)p0.02(1.64%)d0.00(0.13%) 0.000001606 - 4.047404820
109 RY*(7)C6 s(0.54%)p1.60(0.86%)d99.99(98.60%) 0.000004593 - 1.916986978
110 RY*(8)C6 s(0.86%)p12.69(10.96%)d99.99(88.18%) 0.000003824 - 1.826601724
111 RY*(9)C6 s(0.10%)p2.12(0.21%)d99.99(99.70%) 0.000011364 - 2.127494376
112 RY*(10)C6 s(0.53%)p22.45(12.01%)d99.99(87.46%) 0.000004525 - 1.961178960
113 RY*(1)H7 s(100.00%) 0.000893734 - 0.698908695
114 RY*(1)H8 s(100.00%) 0.001359460 - 0.708455781
115 RY*(1)H9 s(100.00%) 0.000868026 - 0.657389770
116 RY*(1)H10 s(100.00%) 0.001491345 - 0.675670611
117 RY*(1)H11 s(100.00%) 0.002177251 - 0.687337040
118 RY*(1)C12 s(1.72%)p53.71(92.53%)d3.34(5.75%) 0.002972459 - 0.831565541
119 RY*(2)C12 s(6.10%)p13.39(81.73%)d1.99(12.17%) 0.001912022 - 0.938013976
120 RY*(3)C12 s(30.77%)p1.82(56.01%)d0.43(13.23%) 0.000567056 - 1.006213775
121 RY*(4)C12 s(58.84%)p0.68(39.75%)d0.02(1.41%) 0.000164247 - 1.179517716
122 RY*(5)C12 s(0.75%)p10.83(8.15%)d99.99(91.09%) 0.000059561 - 1.989289115
123 RY*(6)C12 s(0.29%)p2.60(0.75%)d99.99(98.96%) 0.000009107 - 1.984409474
124 RY*(7)C12 s(5.07%)p3.52(17.87%)d15.19(77.05%) 0.000013308 - 1.758037383
125 RY*(8)C12 s(0.80%)p1.01(0.81%)d99.99(98.39%) 0.000017056 - 2.224662704
126 RY*(9)C12 s(0.01%)p36.14(0.47%)d99.99(99.51%) 0.000006607 - 1.951695996
127 RY*(10)C12 s(95.68%)p0.02(2.11%)d0.02(2.20%) 0.000001939 - 3.997942014
128 RY*(1)H13 s(100.00%) 0.000844245 - 0.662471461
129 RY*(1)H14 s(100.00%) 0.000776159 - 0.691721159
130 RY*(1)H15 s(100.00%) 0.001245999 - 0.714012109
131 RY*(1)Br16 s(4.87%)p7.29(35.52%)d12.24(59.61%) 0.001491347 - 0.603759949
132 RY*(2)Br16 s(0.02%)p99.99(36.52%)d99.99(63.46%) 0.001257558 - 0.577256361
133 RY*(3)Br16 s(27.97%)p1.98(55.47%)d0.59(16.56%) 0.000842872 - 0.567300192
134 RY*(4)Br16 s(0.78%)p5.68(4.42%)d99.99(94.80%) 0.000194572 - 0.650865076
135 RY*(5)Br16 s(8.58%)p2.69(23.04%)d7.97(68.38%) 0.000098266 - 1.064588579
136 RY*(6)Br16 s(0.59%)p3.83(2.28%)d99.99(97.13%) 0.000076095 - 0.594892402
137 RY*(7)Br16 s(52.63%)p0.40(21.09%)d0.50(26.28%) 0.000028980 - 0.694192610
138 RY*(8)Br16 s(94.27%)p0.02(2.07%)d0.04(3.66%) 0.000009063 - 1.667482132
139 RY*(9)Br16 s(2.35%)p27.13(63.84%)d14.37(33.81%) 0.000005174 - 0.710471640
140 RY*(10)Br16 s(99.79%)p0.00(0.01%)d0.00(0.20%) 0.000000857 - 54.285451079
141 RY*(11)Br16 s(8.04%)p6.98(56.12%)d4.46(35.84%) 0.000007811 - 0.771779587
142 RY*(12)Br16 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000198 - 28.009593019
143 RY*(1)H17 s(100.00%) 0.002057752 - 0.626627622
144 RY*(1)H18 s(100.00%) 0.001095309 - 0.643353200
145 RY*(1)H19 s(100.00%) 0.001127234 - 0.685988648
146 RY*(1)H20 s(100.00%) 0.001161350 - 0.656342016

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.989950036 - -0.627910006
2 BD(1)C1-H18 3, 4 1.988991323 - -0.502183621
3 BD(1)C1-H19 5, 6 1.989591724 - -0.503424433
4 BD(1)C1-H20 7, 8 1.977660655 - -0.503354659
5 BD(1)C2-C3 9, 10 1.981618000 - -0.616218100
6 BD(1)C2-Br16 11, 12 1.983004665 - -0.547496084
7 BD(1)C2-H17 13, 14 1.981599167 - -0.522885348
8 BD(1)C3-C4 15, 16 1.980496372 - -0.581643203
9 BD(1)C3-H11 17, 18 1.952984613 - -0.479327300
10 BD(1)C3-C12 19, 20 1.984113040 - -0.588749543
11 BD(1)C4-H5 21, 22 1.980673466 - -0.479995174
12 BD(1)C4-C6 23, 24 1.992092969 - -0.581253692
13 BD(1)C4-H10 25, 26 1.981756257 - -0.482385524
14 BD(1)C6-H7 27, 28 1.990652346 - -0.482237389
15 BD(1)C6-H8 29, 30 1.990869832 - -0.482679669
16 BD(1)C6-H9 31, 32 1.988411434 - -0.481476166
17 BD(1)C12-H13 33, 34 1.988769165 - -0.490349268
18 BD(1)C12-H14 35, 36 1.989527044 - -0.491544958
19 BD(1)C12-H15 37, 38 1.989535092 - -0.489287047
20 CR(1)C1 39 1.999357266 - -10.055177690
21 CR(1)C2 40 1.999036203 - -10.119078069
22 CR(1)C3 41 1.999130035 - -10.059535874
23 CR(1)C4 42 1.999329462 - -10.049218577
24 CR(1)C6 43 1.999452354 - -10.037352366
25 CR(1)C12 44 1.999414899 - -10.042058195
26 CR(1)Br16 45 2.000000000 - -476.666239070
27 CR(2)Br16 46 1.999961949 - -66.982677809
28 CR(3)Br16 47 1.999821516 - -9.320324422
29 CR(4)Br16 48 1.999990416 - -56.314116101
30 CR(5)Br16 49 1.999971364 - -6.547313532
31 CR(6)Br16 50 1.999987598 - -56.315150003
32 CR(7)Br16 51 1.999938215 - -6.550294516
33 CR(8)Br16 52 1.999996037 - -56.313684502
34 CR(9)Br16 53 1.999979976 - -6.546149437
35 CR(10)Br16 54 1.999887111 - -2.622766355
36 CR(11)Br16 55 1.999966355 - -2.618534081
37 CR(12)Br16 56 1.999924830 - -2.621669064
38 CR(13)Br16 57 1.999955787 - -2.622857729
39 CR(14)Br16 58 1.999973015 - -2.619218729
40 LP(1)Br16 59 1.996169819 - -0.911258255
41 LP(2)Br16 60 1.981605085 - -0.277958190
42 LP(3)Br16 61 1.974509574 - -0.274420701
43 RY*(1)C1 62 0.002508463 - 0.802490147
44 RY*(2)C1 63 0.001979494 - 0.814891419
45 RY*(3)C1 64 0.000465172 - 1.054093347
46 RY*(4)C1 65 0.000252873 - 1.243689298
47 RY*(5)C1 66 0.000115166 - 1.873726263
48 RY*(6)C1 67 0.000020611 - 2.033792505
49 RY*(7)C1 68 0.000010661 - 1.939130590
50 RY*(8)C1 69 0.000011247 - 1.891100881
51 RY*(9)C1 70 0.000012437 - 2.108389645
52 RY*(10)C1 71 0.000001336 - 3.866102939
53 RY*(1)C2 72 0.004883276 - 0.823038480
54 RY*(2)C2 73 0.004012655 - 0.914170866
55 RY*(3)C2 74 0.003521672 - 0.811403423
56 RY*(4)C2 75 0.000844355 - 1.639158560
57 RY*(5)C2 76 0.000495128 - 1.895401049
58 RY*(6)C2 77 0.000415617 - 1.983369883
59 RY*(7)C2 78 0.000253611 - 2.069175778
60 RY*(8)C2 79 0.000141984 - 1.895269829
61 RY*(9)C2 80 0.000027067 - 2.178973835
62 RY*(10)C2 81 0.000005362 - 3.843116216
63 RY*(1)C3 82 0.004582233 - 1.049204241
64 RY*(2)C3 83 0.002805421 - 0.920134947
65 RY*(3)C3 84 0.001392407 - 0.961574365
66 RY*(4)C3 85 0.000586643 - 1.577450593
67 RY*(5)C3 86 0.000411075 - 2.007650637
68 RY*(6)C3 87 0.000290077 - 1.902596188
69 RY*(7)C3 88 0.000142920 - 1.988235434
70 RY*(8)C3 89 0.000151756 - 2.140658528
71 RY*(9)C3 90 0.000091654 - 2.134152927
72 RY*(10)C3 91 0.000017712 - 4.221710900
73 RY*(1)C4 92 0.004261324 - 1.014083333
74 RY*(2)C4 93 0.001732019 - 0.939223860
75 RY*(3)C4 94 0.000828530 - 0.875952501
76 RY*(4)C4 95 0.000579297 - 1.442746376
77 RY*(5)C4 96 0.000272263 - 1.933046173
78 RY*(6)C4 97 0.000140675 - 2.098882865
79 RY*(7)C4 98 0.000034042 - 2.648889251
80 RY*(8)C4 99 0.000002588 - 3.133986693
81 RY*(9)C4 100 0.000008936 - 2.140598448
82 RY*(10)C4 101 0.000005767 - 2.158308695
83 RY*(1)H5 102 0.001485580 - 0.669533788
84 RY*(1)C6 103 0.002043557 - 0.862189297
85 RY*(2)C6 104 0.001389637 - 1.005408143
86 RY*(3)C6 105 0.000361065 - 0.739409421
87 RY*(4)C6 106 0.000160561 - 1.530830037
88 RY*(5)C6 107 0.000051077 - 1.748197990
89 RY*(6)C6 108 0.000001606 - 4.047404820
90 RY*(7)C6 109 0.000004593 - 1.916986978
91 RY*(8)C6 110 0.000003824 - 1.826601724
92 RY*(9)C6 111 0.000011364 - 2.127494376
93 RY*(10)C6 112 0.000004525 - 1.961178960
94 RY*(1)H7 113 0.000893734 - 0.698908695
95 RY*(1)H8 114 0.001359460 - 0.708455781
96 RY*(1)H9 115 0.000868026 - 0.657389770
97 RY*(1)H10 116 0.001491345 - 0.675670611
98 RY*(1)H11 117 0.002177251 - 0.687337040
99 RY*(1)C12 118 0.002972459 - 0.831565541
100 RY*(2)C12 119 0.001912022 - 0.938013976
101 RY*(3)C12 120 0.000567056 - 1.006213775
102 RY*(4)C12 121 0.000164247 - 1.179517716
103 RY*(5)C12 122 0.000059561 - 1.989289115
104 RY*(6)C12 123 0.000009107 - 1.984409474
105 RY*(7)C12 124 0.000013308 - 1.758037383
106 RY*(8)C12 125 0.000017056 - 2.224662704
107 RY*(9)C12 126 0.000006607 - 1.951695996
108 RY*(10)C12 127 0.000001939 - 3.997942014
109 RY*(1)H13 128 0.000844245 - 0.662471461
110 RY*(1)H14 129 0.000776159 - 0.691721159
111 RY*(1)H15 130 0.001245999 - 0.714012109
112 RY*(1)Br16 131 0.001491347 - 0.603759949
113 RY*(2)Br16 132 0.001257558 - 0.577256361
114 RY*(3)Br16 133 0.000842872 - 0.567300192
115 RY*(4)Br16 134 0.000194572 - 0.650865076
116 RY*(5)Br16 135 0.000098266 - 1.064588579
117 RY*(6)Br16 136 0.000076095 - 0.594892402
118 RY*(7)Br16 137 0.000028980 - 0.694192610
119 RY*(8)Br16 138 0.000009063 - 1.667482132
120 RY*(9)Br16 139 0.000005174 - 0.710471640
121 RY*(10)Br16 140 0.000000857 - 54.285451079
122 RY*(11)Br16 141 0.000007811 - 0.771779587
123 RY*(12)Br16 142 0.000000198 - 28.009593019
124 RY*(1)H17 143 0.002057752 - 0.626627622
125 RY*(1)H18 144 0.001095309 - 0.643353200
126 RY*(1)H19 145 0.001127234 - 0.685988648
127 RY*(1)H20 146 0.001161350 - 0.656342016
128 BD*(1)C1-C2 0.013799008 - 0.372166224
129 BD*(1)C1-H18 0.005249823 - 0.454838458
130 BD*(1)C1-H19 0.008305039 - 0.450846162
131 BD*(1)C1-H20 0.011174643 - 0.435368876
132 BD*(1)C2-C3 0.035276649 - 0.360153220
133 BD*(1)C2-Br16 0.052677947 - 0.046794967
134 BD*(1)C2-H17 0.017359032 - 0.464214120
135 BD*(1)C3-C4 0.022390757 - 0.379054881
136 BD*(1)C3-H11 0.018783538 - 0.433487088
137 BD*(1)C3-C12 0.016556506 - 0.382293510
138 BD*(1)C4-H5 0.011117109 - 0.451673760
139 BD*(1)C4-C6 0.010117165 - 0.394391316
140 BD*(1)C4-H10 0.012256803 - 0.450322156
141 BD*(1)C6-H7 0.007431917 - 0.463311798
142 BD*(1)C6-H8 0.011528484 - 0.474762216
143 BD*(1)C6-H9 0.005653170 - 0.461725841
144 BD*(1)C12-H13 0.005720967 - 0.454332485
145 BD*(1)C12-H14 0.005581609 - 0.458619014
146 BD*(1)C12-H15 0.010696828 - 0.463076200

Quote

ON A CLEAR DISK YOU CAN SEEK FOREVER.