WebMO Job Summary

513562: C4H8OBr(-1) anti, 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 C4H8BrO(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2804.16214036 Hartree
Dipole Moment 5.8121 Debye
Server batch (526602)
CPU time 154.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.6252136 0.15428051896
b 1.1838290 0.03948828493
c 1.1690957 0.03899683494

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -482.72579 Ha
2 - 2 - -61.68796 Ha
3 - 2 - -56.20767 Ha
4 - 2 - -56.20480 Ha
5 - 2 - -56.20469 Ha
6 - 2 - -18.82990 Ha
7 - 2 - -10.05385 Ha
8 - 2 - -10.03827 Ha
9 - 2 - -9.98813 Ha
10 - 2 - -9.98072 Ha
11 - 2 - -8.39855 Ha
12 - 2 - -6.35047 Ha
13 - 2 - -6.34041 Ha
14 - 2 - -6.34033 Ha
15 - 2 - -2.46643 Ha
16 - 2 - -2.46361 Ha
17 - 2 - -2.46355 Ha
18 - 2 - -2.45554 Ha
19 - 2 - -2.45554 Ha
20 - 2 - -0.72903 Ha
21 - 2 - -0.61570 Ha
22 - 2 - -0.53874 Ha
23 - 2 - -0.49671 Ha
24 - 2 - -0.48524 Ha
25 - 2 - -0.33730 Ha
26 - 2 - -0.27919 Ha
27 - 2 - -0.25683 Ha
28 - 2 - -0.23690 Ha
29 - 2 - -0.21947 Ha
30 - 2 - -0.19962 Ha
31 - 2 - -0.19441 Ha
32 - 2 - -0.16013 Ha
33 - 2 - -0.14397 Ha
34 - 2 - -0.13190 Ha
35 - 2 - -0.10945 Ha
36 - 2 - -0.10633 Ha
37 - 2 - 0.01213 Ha
38 - 2 - 0.01927 Ha
39 - 0 - 0.16999 Ha
40 - 0 - 0.25733 Ha
41 - 0 - 0.30224 Ha
42 - 0 - 0.30802 Ha
43 - 0 - 0.31977 Ha
44 - 0 - 0.32587 Ha
45 - 0 - 0.33041 Ha
46 - 0 - 0.36312 Ha
47 - 0 - 0.37791 Ha
48 - 0 - 0.38131 Ha
49 - 0 - 0.42537 Ha
50 - 0 - 0.43764 Ha
51 - 0 - 0.46896 Ha
52 - 0 - 0.51401 Ha
53 - 0 - 0.59505 Ha
54 - 0 - 0.62683 Ha
55 - 0 - 0.64228 Ha
56 - 0 - 0.64926 Ha
57 - 0 - 0.65276 Ha
58 - 0 - 0.67301 Ha
59 - 0 - 0.70484 Ha
60 - 0 - 0.73539 Ha
61 - 0 - 0.74723 Ha
62 - 0 - 0.75773 Ha
63 - 0 - 0.78411 Ha
64 - 0 - 0.82283 Ha
65 - 0 - 0.84170 Ha
66 - 0 - 0.87278 Ha
67 - 0 - 0.90524 Ha
68 - 0 - 0.91418 Ha
69 - 0 - 0.95947 Ha
70 - 0 - 0.98841 Ha
71 - 0 - 0.99746 Ha
72 - 0 - 1.03025 Ha
73 - 0 - 1.06598 Ha
74 - 0 - 1.07709 Ha
75 - 0 - 1.09247 Ha
76 - 0 - 1.10673 Ha
77 - 0 - 1.11561 Ha
78 - 0 - 1.14263 Ha
79 - 0 - 1.15731 Ha
80 - 0 - 1.16534 Ha
81 - 0 - 1.24827 Ha
82 - 0 - 1.26165 Ha
83 - 0 - 1.32782 Ha
84 - 0 - 1.33108 Ha
85 - 0 - 1.56885 Ha
86 - 0 - 1.62278 Ha
87 - 0 - 1.64828 Ha
88 - 0 - 1.68542 Ha
89 - 0 - 1.70490 Ha
90 - 0 - 1.77505 Ha
91 - 0 - 1.89450 Ha
92 - 0 - 1.91971 Ha
93 - 0 - 1.94235 Ha
94 - 0 - 1.99645 Ha
95 - 0 - 2.02725 Ha
96 - 0 - 2.03432 Ha
97 - 0 - 2.15108 Ha
98 - 0 - 2.15444 Ha
99 - 0 - 2.22833 Ha
100 - 0 - 2.27669 Ha
101 - 0 - 2.31108 Ha
102 - 0 - 2.33701 Ha
103 - 0 - 2.37273 Ha
104 - 0 - 2.41309 Ha
105 - 0 - 2.43526 Ha
106 - 0 - 2.45207 Ha
107 - 0 - 2.46328 Ha
108 - 0 - 2.47593 Ha
109 - 0 - 2.64002 Ha
110 - 0 - 2.75869 Ha
111 - 0 - 2.80767 Ha
112 - 0 - 2.99646 Ha
113 - 0 - 3.01435 Ha
114 - 0 - 3.18548 Ha
115 - 0 - 4.11970 Ha
116 - 0 - 4.34386 Ha
117 - 0 - 4.46766 Ha
118 - 0 - 4.49503 Ha
119 - 0 - 4.79908 Ha
120 - 0 - 8.83006 Ha
121 - 0 - 73.79434 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.32525  
2 C -0.72661  
3 H 0.19975  
4 H 0.19967  
5 H 0.20091  
6 C -0.71634  
7 H 0.20114  
8 H 0.20882  
9 H 0.20377  
10 C -0.47856  
11 Br -0.20272  
12 H 0.22884  
13 H 0.22211  
14 O -0.86606  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994013 - -10.038222119 Hartree
2 C1 Val(2s) 0.855658896 - 0.097424277 Hartree
3 C1 Ryd(3s) 0.005060137 - 1.572663953 Hartree
4 C1 Ryd(4s) 0.000108766 - 4.699884942 Hartree
5 C1 Val(2p) 0.846217225 - 0.202889001 Hartree
6 C1 Ryd(3p) 0.014594631 - 1.014211700 Hartree
7 C1 Val(2p) 0.988915511 - 0.159401180 Hartree
8 C1 Ryd(3p) 0.006909400 - 1.015973698 Hartree
9 C1 Val(2p) 0.940439176 - 0.167853085 Hartree
10 C1 Ryd(3p) 0.008317573 - 0.980330747 Hartree
11 C1 Ryd(3d) 0.001856184 - 2.291024996 Hartree
12 C1 Ryd(3d) 0.001798315 - 2.547587641 Hartree
13 C1 Ryd(3d) 0.001486913 - 2.432579704 Hartree
14 C1 Ryd(3d) 0.001778563 - 2.554352387 Hartree
15 C1 Ryd(3d) 0.001609732 - 2.267027870 Hartree
16 C2 Cor(1s) 1.999994739 - -9.980681791 Hartree
17 C2 Val(2s) 1.138218162 - -0.004524574 Hartree
18 C2 Ryd(3s) 0.001442611 - 1.509088678 Hartree
19 C2 Ryd(4s) 0.000012673 - 4.397015829 Hartree
20 C2 Val(2p) 1.214993460 - 0.112920421 Hartree
21 C2 Ryd(3p) 0.002931272 - 0.919232396 Hartree
22 C2 Val(2p) 1.183088979 - 0.114028702 Hartree
23 C2 Ryd(3p) 0.002706153 - 0.838035771 Hartree
24 C2 Val(2p) 1.177032945 - 0.116783929 Hartree
25 C2 Ryd(3p) 0.001839618 - 0.830130935 Hartree
26 C2 Ryd(3d) 0.000118201 - 2.045583095 Hartree
27 C2 Ryd(3d) 0.001714091 - 2.379291261 Hartree
28 C2 Ryd(3d) 0.000698362 - 2.318790922 Hartree
29 C2 Ryd(3d) 0.001493913 - 2.369859031 Hartree
30 C2 Ryd(3d) 0.000322426 - 2.085992304 Hartree
31 H3 Val(1s) 0.797672076 - 0.261755308 Hartree
32 H3 Ryd(2s) 0.002573489 - 0.847474634 Hartree
33 H4 Val(1s) 0.798021309 - 0.257618700 Hartree
34 H4 Ryd(2s) 0.002305787 - 0.873951510 Hartree
35 H5 Val(1s) 0.796748591 - 0.266668317 Hartree
36 H5 Ryd(2s) 0.002341220 - 0.846047069 Hartree
37 C6 Cor(1s) 1.999994730 - -9.988087250 Hartree
38 C6 Val(2s) 1.127553376 - -0.004350458 Hartree
39 C6 Ryd(3s) 0.001086980 - 1.495749932 Hartree
40 C6 Ryd(4s) 0.000013970 - 4.386323146 Hartree
41 C6 Val(2p) 1.218807369 - 0.106446740 Hartree
42 C6 Ryd(3p) 0.002950667 - 0.897738158 Hartree
43 C6 Val(2p) 1.152795876 - 0.114930339 Hartree
44 C6 Ryd(3p) 0.002387716 - 0.771094317 Hartree
45 C6 Val(2p) 1.204945138 - 0.107933611 Hartree
46 C6 Ryd(3p) 0.001452198 - 0.866591733 Hartree
47 C6 Ryd(3d) 0.000301383 - 2.065889807 Hartree
48 C6 Ryd(3d) 0.001483203 - 2.348795000 Hartree
49 C6 Ryd(3d) 0.001207436 - 2.340013504 Hartree
50 C6 Ryd(3d) 0.001194233 - 2.364672729 Hartree
51 C6 Ryd(3d) 0.000166763 - 2.063400752 Hartree
52 H7 Val(1s) 0.796039854 - 0.259827443 Hartree
53 H7 Ryd(2s) 0.002816289 - 0.839463002 Hartree
54 H8 Val(1s) 0.789126287 - 0.261150788 Hartree
55 H8 Ryd(2s) 0.002052858 - 0.840764362 Hartree
56 H9 Val(1s) 0.793990305 - 0.254773010 Hartree
57 H9 Ryd(2s) 0.002235237 - 0.872572617 Hartree
58 C10 Cor(1s) 1.999994372 - -10.053802815 Hartree
59 C10 Val(2s) 1.190791673 - -0.083762215 Hartree
60 C10 Ryd(3s) 0.001776172 - 1.400666972 Hartree
61 C10 Ryd(4s) 0.000021025 - 4.364303366 Hartree
62 C10 Val(2p) 0.889588118 - 0.057331920 Hartree
63 C10 Ryd(3p) 0.002685160 - 0.814545120 Hartree
64 C10 Val(2p) 1.235691645 - 0.071934862 Hartree
65 C10 Ryd(3p) 0.002123993 - 0.977321795 Hartree
66 C10 Val(2p) 1.145245747 - 0.062514284 Hartree
67 C10 Ryd(3p) 0.004735955 - 0.847581098 Hartree
68 C10 Ryd(3d) 0.000605169 - 2.002858132 Hartree
69 C10 Ryd(3d) 0.001240808 - 2.213074968 Hartree
70 C10 Ryd(3d) 0.001814122 - 2.309199545 Hartree
71 C10 Ryd(3d) 0.001668799 - 2.256780175 Hartree
72 C10 Ryd(3d) 0.000575510 - 2.046336745 Hartree
73 Br11 Cor(1s) 2.000000000 - -474.993587215 Hartree
74 Br11 Cor(2s) 1.999999926 - -50.617491518 Hartree
75 Br11 Cor(3s) 1.999876595 - -27.178650927 Hartree
76 Br11 Val(4s) 1.900441801 - -0.537778176 Hartree
77 Br11 Ryd(5s) 0.001922602 - 0.663996450 Hartree
78 Br11 Ryd(6s) 0.000103771 - 2.131392958 Hartree
79 Br11 Ryd(8s) 0.000002640 - 52.282393941 Hartree
80 Br11 Ryd(7s) 0.000000261 - 29.834179817 Hartree
81 Br11 Cor(3p) 1.999999851 - -23.142569701 Hartree
82 Br11 Cor(2p) 1.999979618 - -39.411366345 Hartree
83 Br11 Val(4p) 1.506795709 - -0.082943034 Hartree
84 Br11 Ryd(5p) 0.002837956 - 0.825696341 Hartree
85 Br11 Cor(3p) 1.999999976 - -23.136426916 Hartree
86 Br11 Cor(2p) 1.999994547 - -39.408699443 Hartree
87 Br11 Val(4p) 1.975653260 - -0.113418452 Hartree
88 Br11 Ryd(5p) 0.000560525 - 0.730576793 Hartree
89 Br11 Cor(3p) 1.999999937 - -23.138630908 Hartree
90 Br11 Cor(2p) 1.999992791 - -39.409665358 Hartree
91 Br11 Val(4p) 1.807196324 - -0.102320406 Hartree
92 Br11 Ryd(5p) 0.001248244 - 0.722402755 Hartree
93 Br11 Cor(3d) 1.999996395 - -2.461426463 Hartree
94 Br11 Ryd(4d) 0.000855157 - 0.837235472 Hartree
95 Br11 Cor(3d) 1.999993576 - -2.463522897 Hartree
96 Br11 Ryd(4d) 0.002223585 - 0.981398781 Hartree
97 Br11 Cor(3d) 1.999998320 - -2.457855716 Hartree
98 Br11 Ryd(4d) 0.000601551 - 0.736010005 Hartree
99 Br11 Cor(3d) 1.999995004 - -2.461472336 Hartree
100 Br11 Ryd(4d) 0.001650637 - 0.943755587 Hartree
101 Br11 Cor(3d) 1.999997655 - -2.460378594 Hartree
102 Br11 Ryd(4d) 0.000803280 - 0.770487171 Hartree
103 H12 Val(1s) 0.768446321 - 0.252732533 Hartree
104 H12 Ryd(2s) 0.002709093 - 0.778752532 Hartree
105 H13 Val(1s) 0.774394443 - 0.257585353 Hartree
106 H13 Ryd(2s) 0.003497421 - 0.793089171 Hartree
107 O14 Cor(1s) 1.999998507 - -18.829851613 Hartree
108 O14 Val(2s) 1.714190084 - -0.394572865 Hartree
109 O14 Ryd(3s) 0.000697346 - 1.900335459 Hartree
110 O14 Ryd(4s) 0.000004646 - 3.683434447 Hartree
111 O14 Val(2p) 1.553568199 - 0.017015345 Hartree
112 O14 Ryd(3p) 0.000526907 - 1.441912025 Hartree
113 O14 Val(2p) 1.846150706 - 0.028106479 Hartree
114 O14 Ryd(3p) 0.001862401 - 1.348396724 Hartree
115 O14 Val(2p) 1.739953158 - 0.024515317 Hartree
116 O14 Ryd(3p) 0.001333063 - 1.365263414 Hartree
117 O14 Ryd(3d) 0.001735766 - 2.316156954 Hartree
118 O14 Ryd(3d) 0.002404893 - 2.558011526 Hartree
119 O14 Ryd(3d) 0.000523345 - 2.199626696 Hartree
120 O14 Ryd(3d) 0.001832535 - 2.444467999 Hartree
121 O14 Ryd(3d) 0.001274424 - 2.263288861 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994013 - -10.038222119 Hartree
2 CR(1)C2 s(100.00%) 1.999994739 - -9.980681791 Hartree
3 CR(1)C6 s(100.00%) 1.999994730 - -9.988087250 Hartree
4 CR(1)C10 s(100.00%) 1.999994372 - -10.053802815 Hartree
5 CR(1)Br11 s(100.00%) 2.000000000 - -474.993587215 Hartree
6 CR(2)Br11 s(100.00%) 1.999999926 - -50.617491518 Hartree
7 CR(3)Br11 s(100.00%) 1.999876595 - -27.178650927 Hartree
8 CR(4)Br11 s(0.00%)p1.00(100.00%) 1.999999851 - -23.142569701 Hartree
9 CR(5)Br11 s(0.00%)p1.00(100.00%) 1.999979618 - -39.411366345 Hartree
10 CR(6)Br11 s(0.00%)p1.00(100.00%) 1.999999976 - -23.136426916 Hartree
11 CR(7)Br11 s(0.00%)p1.00(100.00%) 1.999994547 - -39.408699443 Hartree
12 CR(8)Br11 s(0.00%)p1.00(100.00%) 1.999999937 - -23.138630908 Hartree
13 CR(9)Br11 s(0.00%)p1.00(100.00%) 1.999992791 - -39.409665358 Hartree
14 CR(10)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996395 - -2.461426463 Hartree
15 CR(11)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999993576 - -2.463522897 Hartree
16 CR(12)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998320 - -2.457855716 Hartree
17 CR(13)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999995004 - -2.461472336 Hartree
18 CR(14)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997655 - -2.460378594 Hartree
19 CR(1)O14 s(100.00%) 1.999998507 - -18.829851613 Hartree
20 LP(1)Br11 s(86.34%)p0.16(13.66%)d0.00(0.00%) 1.996706455 - -0.503386022 Hartree
21 LP(2)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.989535094 - -0.114200097 Hartree
22 LP(3)Br11 s(1.20%)p82.19(98.79%)d0.00(0.01%) 1.980476204 - -0.116764654 Hartree
23 LP(1)O14 s(62.70%)p0.59(37.27%)d0.00(0.02%) 1.975912278 - -0.290024404 Hartree
24 LP(2)O14 s(0.00%)p1.00(99.88%)d0.00(0.12%) 1.855486891 - 0.027279930 Hartree
25 LP(3)O14 s(0.95%)p99.99(98.93%)d0.13(0.12%) 1.768434578 - 0.025818216 Hartree
26 BD(1)C1(C2) 1s(22.86%)p3.37(77.07%)d0.00(0.07%) 0.971545406 - 0.131840352 Hartree
27 BD(1)C2(C1) 2s(28.96%)p2.45(71.00%)d0.00(0.04%) 1.100887408 - 0.102775991 Hartree
28 BD(1)C1(C6) 1s(26.21%)p2.81(73.73%)d0.00(0.07%) 0.979302467 - 0.130365221 Hartree
29 BD(1)C6(C1) 6s(29.22%)p2.42(70.74%)d0.00(0.04%) 1.082883691 - 0.106551753 Hartree
30 BD(1)C1(C10) 1s(22.33%)p3.48(77.59%)d0.00(0.08%) 0.948699541 - 0.124098516 Hartree
31 BD(1)C10(C1) 10s(35.19%)p1.84(64.77%)d0.00(0.04%) 1.141126253 - 0.056644099 Hartree
32 BD(1)C1(O14) 1s(28.38%)p2.52(71.50%)d0.00(0.12%) 0.738764625 - 0.255746208 Hartree
33 BD(1)O14(C1) 14s(36.36%)p1.74(63.42%)d0.01(0.22%) 1.262508889 - -0.083959350 Hartree
34 BD(1)C2(H3) 2s(23.48%)p3.26(76.43%)d0.00(0.09%) 1.201971859 - 0.083365864 Hartree
35 BD(1)H3(C2) 3s(100.00%) 0.797669102 - 0.262875760 Hartree
36 BD(1)C2(H4) 2s(24.92%)p3.01(74.98%)d0.00(0.09%) 1.212445346 - 0.076390670 Hartree
37 BD(1)H4(C2) 4s(100.00%) 0.798005846 - 0.260124396 Hartree
38 BD(1)C2(H5) 2s(22.56%)p3.43(77.35%)d0.00(0.09%) 1.203662547 - 0.086864335 Hartree
39 BD(1)H5(C2) 5s(100.00%) 0.796746832 - 0.267531193 Hartree
40 BD(1)C6(H7) 6s(23.03%)p3.34(76.88%)d0.00(0.09%) 1.203717308 - 0.079655542 Hartree
41 BD(1)H7(C6) 7s(100.00%) 0.796035453 - 0.261195942 Hartree
42 BD(1)C6(H8) 6s(23.30%)p3.29(76.61%)d0.00(0.09%) 1.207789376 - 0.077709094 Hartree
43 BD(1)H8(C6) 8s(100.00%) 0.789125021 - 0.261888946 Hartree
44 BD(1)C6(H9) 6s(24.39%)p3.10(75.52%)d0.00(0.09%) 1.214779260 - 0.072161017 Hartree
45 BD(1)H9(C6) 9s(100.00%) 0.793976838 - 0.257123662 Hartree
46 BD(1)C10(Br11) 10s(11.79%)p7.47(88.05%)d0.01(0.16%) 0.859604188 - -0.003998284 Hartree
47 BD(1)Br11(C10) 11s(12.54%)p6.95(87.18%)d0.02(0.28%) 1.229249200 - -0.094784736 Hartree
48 BD(1)C10(H12) 10s(27.85%)p2.59(72.04%)d0.00(0.11%) 1.235855125 - 0.028740539 Hartree
49 BD(1)H12(C10) 12s(100.00%) 0.768432691 - 0.255205521 Hartree
50 BD(1)C10(H13) 10s(25.11%)p2.98(74.77%)d0.00(0.11%) 1.231257280 - 0.039228324 Hartree
51 BD(1)H13(C10) 13s(100.00%) 0.774378603 - 0.260258901 Hartree
52 RY(1)C1 s(18.79%)p4.29(80.61%)d0.03(0.60%) 0.016603430 - 1.046883341 Hartree
53 RY(2)C1 s(0.24%)p99.99(75.93%)d98.42(23.83%) 0.008589844 - 1.300288660 Hartree
54 RY(3)C1 s(0.06%)p99.99(65.82%)d99.99(34.12%) 0.007551177 - 1.433629797 Hartree
55 RY(4)C1 s(1.03%)p21.71(22.28%)d74.73(76.70%) 0.001444495 - 2.188467943 Hartree
56 RY(5)C1 s(3.51%)p9.06(31.84%)d18.40(64.64%) 0.001030879 - 2.035506970 Hartree
57 RY(6)C1 s(32.05%)p0.16(5.27%)d1.96(62.68%) 0.000549755 - 2.247946422 Hartree
58 RY(7)C1 s(0.18%)p14.99(2.75%)d99.99(97.06%) 0.000297665 - 2.198859107 Hartree
59 RY(8)C1 s(4.88%)p0.42(2.04%)d19.09(93.08%) 0.000229923 - 2.305825095 Hartree
60 RY(9)C1 s(84.43%)p0.02(1.75%)d0.16(13.82%) 0.000111477 - 4.054321746 Hartree
61 RY(10)C1 s(55.05%)p0.21(11.82%)d0.60(33.13%) 0.000030334 - 2.549425800 Hartree
62 RY(1)C2 s(25.01%)p2.98(74.43%)d0.02(0.56%) 0.004417079 - 1.073748834 Hartree
63 RY(2)C2 s(0.18%)p99.99(89.00%)d58.57(10.82%) 0.001952455 - 1.077642101 Hartree
64 RY(3)C2 s(7.81%)p8.84(69.04%)d2.96(23.15%) 0.000854907 - 1.225991813 Hartree
65 RY(4)C2 s(6.80%)p2.41(16.42%)d11.29(76.77%) 0.000167640 - 2.040816435 Hartree
66 RY(5)C2 s(1.38%)p8.77(12.14%)d62.47(86.47%) 0.000103026 - 2.057349383 Hartree
67 RY(6)C2 s(59.25%)p0.58(34.57%)d0.10(6.17%) 0.000088734 - 1.494737377 Hartree
68 RY(7)C2 s(0.11%)p3.91(0.43%)d99.99(99.46%) 0.000029855 - 2.178878255 Hartree
69 RY(8)C2 s(3.27%)p0.57(1.87%)d29.04(94.86%) 0.000023089 - 2.189048814 Hartree
70 RY(9)C2 s(1.76%)p0.42(0.74%)d55.42(97.50%) 0.000007267 - 2.266331695 Hartree
71 RY(10)C2 s(94.49%)p0.02(1.58%)d0.04(3.92%) 0.000001654 - 4.078287134 Hartree
72 RY(1)H3 s(100.00%) 0.002576463 - 0.846354181 Hartree
73 RY(1)H4 s(100.00%) 0.002321251 - 0.871445813 Hartree
74 RY(1)H5 s(100.00%) 0.002342978 - 0.845184194 Hartree
75 RY(1)C6 s(20.46%)p3.86(79.05%)d0.02(0.50%) 0.004108759 - 1.018234139 Hartree
76 RY(2)C6 s(0.42%)p99.99(87.74%)d27.99(11.83%) 0.001822720 - 1.082665803 Hartree
77 RY(3)C6 s(9.19%)p7.11(65.35%)d2.77(25.46%) 0.000875023 - 1.245850992 Hartree
78 RY(4)C6 s(2.20%)p9.79(21.56%)d34.62(76.24%) 0.000140844 - 1.954406010 Hartree
79 RY(5)C6 s(5.71%)p1.77(10.11%)d14.74(84.18%) 0.000093951 - 2.085472140 Hartree
80 RY(6)C6 s(60.81%)p0.52(31.36%)d0.13(7.83%) 0.000080541 - 1.534039659 Hartree
81 RY(7)C6 s(1.06%)p0.59(0.63%)d92.86(98.31%) 0.000025208 - 2.150266477 Hartree
82 RY(8)C6 s(1.89%)p1.11(2.10%)d50.66(96.00%) 0.000022087 - 2.193630952 Hartree
83 RY(9)C6 s(3.20%)p0.25(0.81%)d29.98(95.99%) 0.000005467 - 2.252030038 Hartree
84 RY(10)C6 s(95.11%)p0.02(1.54%)d0.04(3.34%) 0.000002073 - 4.072555693 Hartree
85 RY(1)H7 s(100.00%) 0.002820690 - 0.838094502 Hartree
86 RY(1)H8 s(100.00%) 0.002054124 - 0.840026205 Hartree
87 RY(1)H9 s(100.00%) 0.002248703 - 0.870221965 Hartree
88 RY(1)C10 s(15.10%)p5.50(83.02%)d0.12(1.88%) 0.004405523 - 1.032241693 Hartree
89 RY(2)C10 s(6.44%)p12.37(79.62%)d2.17(13.94%) 0.002426820 - 1.049650288 Hartree
90 RY(3)C10 s(1.09%)p75.20(81.61%)d15.95(17.31%) 0.002240350 - 1.115786252 Hartree
91 RY(4)C10 s(4.30%)p1.07(4.62%)d21.21(91.09%) 0.000647347 - 2.035433332 Hartree
92 RY(5)C10 s(1.62%)p1.92(3.10%)d58.90(95.28%) 0.000453620 - 2.221568190 Hartree
93 RY(6)C10 s(70.33%)p0.29(20.08%)d0.14(9.59%) 0.000330474 - 1.472454810 Hartree
94 RY(7)C10 s(0.80%)p14.40(11.50%)d99.99(87.70%) 0.000138561 - 2.026012668 Hartree
95 RY(8)C10 s(0.07%)p99.99(14.96%)d99.99(84.97%) 0.000057641 - 1.874878196 Hartree
96 RY(9)C10 s(2.46%)p0.53(1.31%)d39.10(96.23%) 0.000017590 - 2.188170403 Hartree
97 RY(10)C10 s(97.86%)p0.01(0.54%)d0.02(1.60%) 0.000003125 - 4.203876260 Hartree
98 RY(1)Br11 s(18.53%)p3.24(59.95%)d1.16(21.51%) 0.003976241 - 0.696602282 Hartree
99 RY(2)Br11 s(0.38%)p60.20(22.61%)d99.99(77.01%) 0.001308420 - 0.750443397 Hartree
100 RY(3)Br11 s(4.41%)p7.47(32.89%)d14.23(62.70%) 0.001002339 - 0.712178339 Hartree
101 RY(4)Br11 s(0.19%)p21.42(4.14%)d99.99(95.67%) 0.000285948 - 0.694050289 Hartree
102 RY(5)Br11 s(5.31%)p4.96(26.35%)d12.87(68.34%) 0.000157217 - 1.222481373 Hartree
103 RY(6)Br11 s(33.53%)p1.09(36.59%)d0.89(29.88%) 0.000114397 - 1.243025321 Hartree
104 RY(7)Br11 s(31.06%)p0.37(11.44%)d1.85(57.50%) 0.000035592 - 1.416543861 Hartree
105 RY(8)Br11 s(5.27%)p12.10(63.78%)d5.88(30.96%) 0.000029140 - 0.854705263 Hartree
106 RY(9)Br11 s(27.23%)p0.91(24.78%)d1.76(47.99%) 0.000011433 - 1.202628003 Hartree
107 RY(10)Br11 s(75.46%)p0.22(16.44%)d0.11(8.09%) 0.000008580 - 8.869039042 Hartree
108 RY(11)Br11 s(98.57%)p0.01(1.38%)d0.00(0.05%) 0.000000927 - 43.705153944 Hartree
109 RY(12)Br11 s(99.99%)p0.00(0.01%)d0.00(0.01%) 0.000000115 - 30.085350397 Hartree
110 RY(1)H12 s(100.00%) 0.002722722 - 0.776279544 Hartree
111 RY(1)H13 s(100.00%) 0.003513261 - 0.790415622 Hartree
112 RY(1)O14 s(0.02%)p99.99(98.34%)d78.72(1.63%) 0.001950805 - 1.325078927 Hartree
113 RY(2)O14 s(0.06%)p99.99(97.87%)d34.06(2.07%) 0.001616377 - 1.318040592 Hartree
114 RY(3)O14 s(82.93%)p0.16(12.94%)d0.05(4.14%) 0.000076795 - 2.173587239 Hartree
115 RY(4)O14 s(0.25%)p59.70(14.72%)d99.99(85.03%) 0.000026894 - 2.402701456 Hartree
116 RY(5)O14 s(16.11%)p1.69(27.26%)d3.51(56.63%) 0.000017305 - 1.958786602 Hartree
117 RY(6)O14 s(15.11%)p1.94(29.35%)d3.68(55.54%) 0.000013080 - 1.886421666 Hartree
118 RY(7)O14 s(0.14%)p4.89(0.68%)d99.99(99.19%) 0.000006044 - 2.236507934 Hartree
119 RY(8)O14 s(0.15%)p7.56(1.10%)d99.99(98.76%) 0.000003715 - 2.161527272 Hartree
120 RY(9)O14 s(6.27%)p1.41(8.85%)d13.53(84.88%) 0.000003000 - 2.305259065 Hartree
121 RY(10)O14 s(78.96%)p0.12(9.39%)d0.15(11.64%) 0.000000822 - 3.748933236 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994013 - -10.038222119 Hartree
2 CR(1)C2 2 1.999994739 - -9.980681791 Hartree
3 CR(1)C6 3 1.999994730 - -9.988087250 Hartree
4 CR(1)C10 4 1.999994372 - -10.053802815 Hartree
5 CR(1)Br11 5 2.000000000 - -474.993587215 Hartree
6 CR(2)Br11 6 1.999999926 - -50.617491518 Hartree
7 CR(3)Br11 7 1.999876595 - -27.178650927 Hartree
8 CR(4)Br11 8 1.999999851 - -23.142569701 Hartree
9 CR(5)Br11 9 1.999979618 - -39.411366345 Hartree
10 CR(6)Br11 10 1.999999976 - -23.136426916 Hartree
11 CR(7)Br11 11 1.999994547 - -39.408699443 Hartree
12 CR(8)Br11 12 1.999999937 - -23.138630908 Hartree
13 CR(9)Br11 13 1.999992791 - -39.409665358 Hartree
14 CR(10)Br11 14 1.999996395 - -2.461426463 Hartree
15 CR(11)Br11 15 1.999993576 - -2.463522897 Hartree
16 CR(12)Br11 16 1.999998320 - -2.457855716 Hartree
17 CR(13)Br11 17 1.999995004 - -2.461472336 Hartree
18 CR(14)Br11 18 1.999997655 - -2.460378594 Hartree
19 CR(1)O14 19 1.999998507 - -18.829851613 Hartree
20 LP(1)Br11 20 1.996706455 - -0.503386022 Hartree
21 LP(2)Br11 21 1.989535094 - -0.114200097 Hartree
22 LP(3)Br11 22 1.980476204 - -0.116764654 Hartree
23 LP(1)O14 23 1.975912278 - -0.290024404 Hartree
24 LP(2)O14 24 1.855486891 - 0.027279930 Hartree
25 LP(3)O14 25 1.768434578 - 0.025818216 Hartree
26 BD(1)C1-C2 26, 27 1.978845009 - -0.277662260 Hartree
27 BD(1)C1-C6 28, 29 1.982079812 - -0.300172467 Hartree
28 BD(1)C1-C10 30, 31 1.981314059 - -0.326039963 Hartree
29 BD(1)C1-O14 32, 33 1.984831661 - -0.539529573 Hartree
30 BD(1)C2-H3 34, 35 1.992198984 - -0.277462825 Hartree
31 BD(1)C2-H4 36, 37 1.993533348 - -0.281964840 Hartree
32 BD(1)C2-H5 38, 39 1.991710363 - -0.273261077 Hartree
33 BD(1)C6-H7 40, 41 1.990913649 - -0.282149780 Hartree
34 BD(1)C6-H8 42, 43 1.989674783 - -0.281174837 Hartree
35 BD(1)C6-H9 44, 45 1.992548871 - -0.284773656 Hartree
36 BD(1)C10-Br11 46, 47 1.990834797 - -0.309046952 Hartree
37 BD(1)C10-H12 48, 49 1.991936368 - -0.333221001 Hartree
38 BD(1)C10-H13 50, 51 1.991367810 - -0.324575389 Hartree
39 BD*(1)C1-C2 0.093587805 - 0.512278604 Hartree
40 BD*(1)C1-C6 0.080106346 - 0.537089441 Hartree
41 BD*(1)C1-C10 0.108511735 - 0.506782578 Hartree
42 BD*(1)C1-O14 0.016441854 - 0.711316432 Hartree
43 BD*(1)C2-H3 0.007441978 - 0.623704449 Hartree
44 BD*(1)C2-H4 0.016917845 - 0.618479906 Hartree
45 BD*(1)C2-H5 0.008699016 - 0.627656605 Hartree
46 BD*(1)C6-H7 0.008839112 - 0.623001265 Hartree
47 BD*(1)C6-H8 0.007239614 - 0.620772877 Hartree
48 BD*(1)C6-H9 0.016207228 - 0.614058336 Hartree
49 BD*(1)C10-Br11 0.098018591 - 0.210263932 Hartree
50 BD*(1)C10-H12 0.012351449 - 0.617167061 Hartree
51 BD*(1)C10-H13 0.014268073 - 0.624062614 Hartree
52 RY(1)C1 52 0.016603430 - 1.046883341 Hartree
53 RY(2)C1 53 0.008589844 - 1.300288660 Hartree
54 RY(3)C1 54 0.007551177 - 1.433629797 Hartree
55 RY(4)C1 55 0.001444495 - 2.188467943 Hartree
56 RY(5)C1 56 0.001030879 - 2.035506970 Hartree
57 RY(6)C1 57 0.000549755 - 2.247946422 Hartree
58 RY(7)C1 58 0.000297665 - 2.198859107 Hartree
59 RY(8)C1 59 0.000229923 - 2.305825095 Hartree
60 RY(9)C1 60 0.000111477 - 4.054321746 Hartree
61 RY(10)C1 61 0.000030334 - 2.549425800 Hartree
62 RY(1)C2 62 0.004417079 - 1.073748834 Hartree
63 RY(2)C2 63 0.001952455 - 1.077642101 Hartree
64 RY(3)C2 64 0.000854907 - 1.225991813 Hartree
65 RY(4)C2 65 0.000167640 - 2.040816435 Hartree
66 RY(5)C2 66 0.000103026 - 2.057349383 Hartree
67 RY(6)C2 67 0.000088734 - 1.494737377 Hartree
68 RY(7)C2 68 0.000029855 - 2.178878255 Hartree
69 RY(8)C2 69 0.000023089 - 2.189048814 Hartree
70 RY(9)C2 70 0.000007267 - 2.266331695 Hartree
71 RY(10)C2 71 0.000001654 - 4.078287134 Hartree
72 RY(1)H3 72 0.002576463 - 0.846354181 Hartree
73 RY(1)H4 73 0.002321251 - 0.871445813 Hartree
74 RY(1)H5 74 0.002342978 - 0.845184194 Hartree
75 RY(1)C6 75 0.004108759 - 1.018234139 Hartree
76 RY(2)C6 76 0.001822720 - 1.082665803 Hartree
77 RY(3)C6 77 0.000875023 - 1.245850992 Hartree
78 RY(4)C6 78 0.000140844 - 1.954406010 Hartree
79 RY(5)C6 79 0.000093951 - 2.085472140 Hartree
80 RY(6)C6 80 0.000080541 - 1.534039659 Hartree
81 RY(7)C6 81 0.000025208 - 2.150266477 Hartree
82 RY(8)C6 82 0.000022087 - 2.193630952 Hartree
83 RY(9)C6 83 0.000005467 - 2.252030038 Hartree
84 RY(10)C6 84 0.000002073 - 4.072555693 Hartree
85 RY(1)H7 85 0.002820690 - 0.838094502 Hartree
86 RY(1)H8 86 0.002054124 - 0.840026205 Hartree
87 RY(1)H9 87 0.002248703 - 0.870221965 Hartree
88 RY(1)C10 88 0.004405523 - 1.032241693 Hartree
89 RY(2)C10 89 0.002426820 - 1.049650288 Hartree
90 RY(3)C10 90 0.002240350 - 1.115786252 Hartree
91 RY(4)C10 91 0.000647347 - 2.035433332 Hartree
92 RY(5)C10 92 0.000453620 - 2.221568190 Hartree
93 RY(6)C10 93 0.000330474 - 1.472454810 Hartree
94 RY(7)C10 94 0.000138561 - 2.026012668 Hartree
95 RY(8)C10 95 0.000057641 - 1.874878196 Hartree
96 RY(9)C10 96 0.000017590 - 2.188170403 Hartree
97 RY(10)C10 97 0.000003125 - 4.203876260 Hartree
98 RY(1)Br11 98 0.003976241 - 0.696602282 Hartree
99 RY(2)Br11 99 0.001308420 - 0.750443397 Hartree
100 RY(3)Br11 100 0.001002339 - 0.712178339 Hartree
101 RY(4)Br11 101 0.000285948 - 0.694050289 Hartree
102 RY(5)Br11 102 0.000157217 - 1.222481373 Hartree
103 RY(6)Br11 103 0.000114397 - 1.243025321 Hartree
104 RY(7)Br11 104 0.000035592 - 1.416543861 Hartree
105 RY(8)Br11 105 0.000029140 - 0.854705263 Hartree
106 RY(9)Br11 106 0.000011433 - 1.202628003 Hartree
107 RY(10)Br11 107 0.000008580 - 8.869039042 Hartree
108 RY(11)Br11 108 0.000000927 - 43.705153944 Hartree
109 RY(12)Br11 109 0.000000115 - 30.085350397 Hartree
110 RY(1)H12 110 0.002722722 - 0.776279544 Hartree
111 RY(1)H13 111 0.003513261 - 0.790415622 Hartree
112 RY(1)O14 112 0.001950805 - 1.325078927 Hartree
113 RY(2)O14 113 0.001616377 - 1.318040592 Hartree
114 RY(3)O14 114 0.000076795 - 2.173587239 Hartree
115 RY(4)O14 115 0.000026894 - 2.402701456 Hartree
116 RY(5)O14 116 0.000017305 - 1.958786602 Hartree
117 RY(6)O14 117 0.000013080 - 1.886421666 Hartree
118 RY(7)O14 118 0.000006044 - 2.236507934 Hartree
119 RY(8)O14 119 0.000003715 - 2.161527272 Hartree
120 RY(9)O14 120 0.000003000 - 2.305259065 Hartree
121 RY(10)O14 121 0.000000822 - 3.748933236 Hartree

Quote

BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ