WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₅BrO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2878.54273879 Hartree
Dipole Moment	1.9897 Debye
Server	default (2750769)
CPU time	46.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.4358434	0.18132021854
b	0.6001223	0.02001792520
c	0.5404555	0.01802765499

Molecular Orbitals

Display Range		- / 145
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.91209 Hartree
2	-	2	-61.87389 Hartree
3	-	2	-56.39522 Hartree
4	-	2	-56.39108 Hartree
5	-	2	-56.39100 Hartree
6	-	2	-19.17893 Hartree
7	-	2	-10.27452 Hartree
8	-	2	-10.25318 Hartree
9	-	2	-10.21804 Hartree
10	-	2	-10.21774 Hartree
11	-	2	-10.21420 Hartree
12	-	2	-10.21399 Hartree
13	-	2	-8.58533 Hartree
14	-	2	-6.53939 Hartree
15	-	2	-6.52646 Hartree
16	-	2	-6.52629 Hartree
17	-	2	-2.65508 Hartree
18	-	2	-2.65137 Hartree
19	-	2	-2.65125 Hartree
20	-	2	-2.64093 Hartree
21	-	2	-2.64093 Hartree
22	-	2	-0.99951 Hartree
23	-	2	-0.86214 Hartree
24	-	2	-0.79623 Hartree
25	-	2	-0.75657 Hartree
26	-	2	-0.71575 Hartree
27	-	2	-0.62489 Hartree
28	-	2	-0.59798 Hartree
29	-	2	-0.53525 Hartree
30	-	2	-0.48380 Hartree
31	-	2	-0.47065 Hartree
32	-	2	-0.44981 Hartree
33	-	2	-0.43588 Hartree
34	-	2	-0.39330 Hartree
35	-	2	-0.38379 Hartree
36	-	2	-0.37139 Hartree
37	-	2	-0.34675 Hartree
38	-	2	-0.34126 Hartree
39	-	2	-0.29291 Hartree
40	-	2	-0.28749 Hartree
41	-	2	-0.26325 Hartree
42	-	2	-0.22645 Hartree
43	-	0	-0.02270 Hartree
44	-	0	-0.01263 Hartree
45	-	0	0.00519 Hartree
46	-	0	0.03128 Hartree
47	-	0	0.09264 Hartree
48	-	0	0.13325 Hartree
49	-	0	0.13455 Hartree
50	-	0	0.15392 Hartree
51	-	0	0.17282 Hartree
52	-	0	0.17865 Hartree
53	-	0	0.24043 Hartree
54	-	0	0.26247 Hartree
55	-	0	0.26825 Hartree
56	-	0	0.30547 Hartree
57	-	0	0.32492 Hartree
58	-	0	0.42273 Hartree
59	-	0	0.43240 Hartree
60	-	0	0.45485 Hartree
61	-	0	0.46421 Hartree
62	-	0	0.46492 Hartree
63	-	0	0.47924 Hartree
64	-	0	0.49024 Hartree
65	-	0	0.51858 Hartree
66	-	0	0.52588 Hartree
67	-	0	0.53057 Hartree
68	-	0	0.54604 Hartree
69	-	0	0.56941 Hartree
70	-	0	0.57549 Hartree
71	-	0	0.59101 Hartree
72	-	0	0.59106 Hartree
73	-	0	0.60926 Hartree
74	-	0	0.63356 Hartree
75	-	0	0.65669 Hartree
76	-	0	0.70467 Hartree
77	-	0	0.71903 Hartree
78	-	0	0.75352 Hartree
79	-	0	0.78311 Hartree
80	-	0	0.78488 Hartree
81	-	0	0.81762 Hartree
82	-	0	0.83544 Hartree
83	-	0	0.86077 Hartree
84	-	0	0.86702 Hartree
85	-	0	0.87265 Hartree
86	-	0	0.90504 Hartree
87	-	0	0.95127 Hartree
88	-	0	0.95630 Hartree
89	-	0	0.97609 Hartree
90	-	0	0.98643 Hartree
91	-	0	1.04588 Hartree
92	-	0	1.10231 Hartree
93	-	0	1.14186 Hartree
94	-	0	1.15609 Hartree
95	-	0	1.22997 Hartree
96	-	0	1.23347 Hartree
97	-	0	1.31960 Hartree
98	-	0	1.36022 Hartree
99	-	0	1.36254 Hartree
100	-	0	1.42702 Hartree
101	-	0	1.43140 Hartree
102	-	0	1.44402 Hartree
103	-	0	1.49039 Hartree
104	-	0	1.54724 Hartree
105	-	0	1.54791 Hartree
106	-	0	1.62336 Hartree
107	-	0	1.73839 Hartree
108	-	0	1.75311 Hartree
109	-	0	1.76088 Hartree
110	-	0	1.76751 Hartree
111	-	0	1.84450 Hartree
112	-	0	1.90864 Hartree
113	-	0	1.93811 Hartree
114	-	0	1.94246 Hartree
115	-	0	1.95158 Hartree
116	-	0	2.00075 Hartree
117	-	0	2.02464 Hartree
118	-	0	2.08083 Hartree
119	-	0	2.10689 Hartree
120	-	0	2.15870 Hartree
121	-	0	2.18681 Hartree
122	-	0	2.25592 Hartree
123	-	0	2.26041 Hartree
124	-	0	2.32064 Hartree
125	-	0	2.37261 Hartree
126	-	0	2.38011 Hartree
127	-	0	2.55930 Hartree
128	-	0	2.57034 Hartree
129	-	0	2.57891 Hartree
130	-	0	2.63898 Hartree
131	-	0	2.68793 Hartree
132	-	0	2.69548 Hartree
133	-	0	2.77259 Hartree
134	-	0	2.91170 Hartree
135	-	0	3.01282 Hartree
136	-	0	3.28880 Hartree
137	-	0	3.85708 Hartree
138	-	0	4.02840 Hartree
139	-	0	4.08880 Hartree
140	-	0	4.10533 Hartree
141	-	0	4.30437 Hartree
142	-	0	4.34843 Hartree
143	-	0	4.66216 Hartree
144	-	0	8.60433 Hartree
145	-	0	72.78134 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.32029
2	C	-0.28721
3	C	-0.23176
4	C	-0.14361
5	C	-0.23105
6	C	-0.27616
7	H	0.26001
8	H	0.25840
9	Br	0.06435
10	H	0.25609
11	H	0.24379
12	O	-0.73254
13	H	0.49940

Natural Atomic Orbitals

Display Range		- / 145
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998625630	-10.151957805 Hartree
2	C1 Val(2S)	0.880340991	-0.195870344 Hartree
3	C1 Ryd(3S)	0.000674917	1.058695503 Hartree
4	C1 Ryd(4S)	0.000083652	4.111951217 Hartree
5	C1 Val(2p)	1.063190179	-0.057490665 Hartree
6	C1 Ryd(3p)	0.005418438	0.870292490 Hartree
7	C1 Val(2p)	0.731036442	-0.059687156 Hartree
8	C1 Ryd(3p)	0.006412679	0.906898937 Hartree
9	C1 Val(2p)	0.987952844	-0.124497190 Hartree
10	C1 Ryd(3p)	0.000648442	0.643179601 Hartree
11	C1 Ryd(3d)	0.001113985	2.395300925 Hartree
12	C1 Ryd(3d)	0.000587114	1.888104256 Hartree
13	C1 Ryd(3d)	0.001608846	1.872962089 Hartree
14	C1 Ryd(3d)	0.001516005	2.365797933 Hartree
15	C1 Ryd(3d)	0.000495864	2.275822857 Hartree
16	C2 Cor(1S)	1.999018027	-10.073568797 Hartree
17	C2 Val(2S)	0.980473635	-0.207366818 Hartree
18	C2 Ryd(3S)	0.000552484	1.073007703 Hartree
19	C2 Ryd(4S)	0.000046033	4.126542153 Hartree
20	C2 Val(2p)	1.162699279	-0.078224603 Hartree
21	C2 Ryd(3p)	0.004030324	0.993131613 Hartree
22	C2 Val(2p)	1.089908995	-0.065160717 Hartree
23	C2 Ryd(3p)	0.004318227	0.801325729 Hartree
24	C2 Val(2p)	1.042900742	-0.123530989 Hartree
25	C2 Ryd(3p)	0.000490572	0.613487370 Hartree
26	C2 Ryd(3d)	0.000834697	2.340469896 Hartree
27	C2 Ryd(3d)	0.000391186	1.815725602 Hartree
28	C2 Ryd(3d)	0.000470257	1.874012213 Hartree
29	C2 Ryd(3d)	0.000600991	2.359501540 Hartree
30	C2 Ryd(3d)	0.000472842	2.267401377 Hartree
31	C3 Cor(1S)	1.998992144	-10.073607724 Hartree
32	C3 Val(2S)	0.974146503	-0.202651673 Hartree
33	C3 Ryd(3S)	0.000825116	1.042780136 Hartree
34	C3 Ryd(4S)	0.000041073	4.141628072 Hartree
35	C3 Val(2p)	1.167752765	-0.078170734 Hartree
36	C3 Ryd(3p)	0.004851829	0.977117774 Hartree
37	C3 Val(2p)	1.085133683	-0.062616809 Hartree
38	C3 Ryd(3p)	0.005261745	0.782102851 Hartree
39	C3 Val(2p)	0.991395459	-0.119696473 Hartree
40	C3 Ryd(3p)	0.000604563	0.611278650 Hartree
41	C3 Ryd(3d)	0.000819587	2.328966020 Hartree
42	C3 Ryd(3d)	0.000342208	1.813832681 Hartree
43	C3 Ryd(3d)	0.000507154	1.874083951 Hartree
44	C3 Ryd(3d)	0.000615265	2.356571526 Hartree
45	C3 Ryd(3d)	0.000466059	2.249318428 Hartree
46	C4 Cor(1S)	1.998688407	-10.126377291 Hartree
47	C4 Val(2S)	0.968091931	-0.250543139 Hartree
48	C4 Ryd(3S)	0.000764517	1.073994997 Hartree
49	C4 Ryd(4S)	0.000032092	4.070130671 Hartree
50	C4 Val(2p)	1.091968366	-0.089914161 Hartree
51	C4 Ryd(3p)	0.007776372	0.748093557 Hartree
52	C4 Val(2p)	0.967630615	-0.166972941 Hartree
53	C4 Ryd(3p)	0.006645212	1.012937556 Hartree
54	C4 Val(2p)	1.096693242	-0.145034746 Hartree
55	C4 Ryd(3p)	0.001013666	0.639154678 Hartree
56	C4 Ryd(3d)	0.000943836	2.375655459 Hartree
57	C4 Ryd(3d)	0.000580382	1.889050145 Hartree
58	C4 Ryd(3d)	0.000858065	1.791311778 Hartree
59	C4 Ryd(3d)	0.001364684	2.200158357 Hartree
60	C4 Ryd(3d)	0.000563330	2.212990218 Hartree
61	C5 Cor(1S)	1.998987706	-10.074243661 Hartree
62	C5 Val(2S)	0.974883675	-0.202774377 Hartree
63	C5 Ryd(3S)	0.000799559	1.044480638 Hartree
64	C5 Ryd(4S)	0.000040547	4.142987018 Hartree
65	C5 Val(2p)	1.167991986	-0.077948751 Hartree
66	C5 Ryd(3p)	0.004747761	0.978647781 Hartree
67	C5 Val(2p)	1.083338064	-0.062202067 Hartree
68	C5 Ryd(3p)	0.005231515	0.782555877 Hartree
69	C5 Val(2p)	0.991673905	-0.119457178 Hartree
70	C5 Ryd(3p)	0.000597010	0.612441466 Hartree
71	C5 Ryd(3d)	0.000822109	2.329287370 Hartree
72	C5 Ryd(3d)	0.000343893	1.814050123 Hartree
73	C5 Ryd(3d)	0.000515585	1.874318666 Hartree
74	C5 Ryd(3d)	0.000612964	2.356791411 Hartree
75	C5 Ryd(3d)	0.000466803	2.249536310 Hartree
76	C6 Cor(1S)	1.999006219	-10.073778732 Hartree
77	C6 Val(2S)	0.980778912	-0.204772823 Hartree
78	C6 Ryd(3S)	0.000567886	1.117876018 Hartree
79	C6 Ryd(4S)	0.000032411	4.083112357 Hartree
80	C6 Val(2p)	1.168506964	-0.076543694 Hartree
81	C6 Ryd(3p)	0.004428562	0.990805519 Hartree
82	C6 Val(2p)	1.085441869	-0.059927032 Hartree
83	C6 Ryd(3p)	0.004024163	0.811380555 Hartree
84	C6 Val(2p)	1.030034056	-0.119646719 Hartree
85	C6 Ryd(3p)	0.000541480	0.617748829 Hartree
86	C6 Ryd(3d)	0.000867709	2.338284845 Hartree
87	C6 Ryd(3d)	0.000421645	1.817474241 Hartree
88	C6 Ryd(3d)	0.000474841	1.876759451 Hartree
89	C6 Ryd(3d)	0.000567294	2.359641167 Hartree
90	C6 Ryd(3d)	0.000467986	2.271313969 Hartree
91	H7 Val(1S)	0.738963489	0.090435665 Hartree
92	H7 Ryd(2S)	0.001026009	0.566039653 Hartree
93	H8 Val(1S)	0.740653857	0.088285410 Hartree
94	H8 Ryd(2S)	0.000946409	0.562737198 Hartree
95	Br9 Cor(1S)	2.000000000	-476.769854396 Hartree
96	Br9 Cor(2S)	1.999973499	-67.271641348 Hartree
97	Br9 Cor(3S)	1.999776493	-8.962366647 Hartree
98	Br9 Val(4S)	1.862373865	-1.007674130 Hartree
99	Br9 Ryd(5S)	0.003924740	0.405171986 Hartree
100	Br9 Ryd(6S)	0.000024935	1.624623772 Hartree
101	Br9 Ryd(8S)	0.000000627	47.425432916 Hartree
102	Br9 Ryd(7S)	0.000000182	33.838153210 Hartree
103	Br9 Cor(2p)	1.999993737	-56.370881168 Hartree
104	Br9 Cor(3p)	1.999987734	-6.538429332 Hartree
105	Br9 Val(4p)	1.973638130	-0.292161257 Hartree
106	Br9 Ryd(5p)	0.001007699	0.545678871 Hartree
107	Br9 Cor(2p)	1.999973140	-56.374248181 Hartree
108	Br9 Cor(3p)	1.999852787	-6.548021726 Hartree
109	Br9 Val(4p)	1.144136780	-0.239563008 Hartree
110	Br9 Ryd(5p)	0.004150292	0.500838536 Hartree
111	Br9 Cor(2p)	1.999999125	-56.370945492 Hartree
112	Br9 Cor(3p)	1.999989308	-6.538621950 Hartree
113	Br9 Val(4p)	1.938958584	-0.290463891 Hartree
114	Br9 Ryd(5p)	0.001101443	0.523864549 Hartree
115	Br9 Cor(3d)	1.999951561	-2.651100822 Hartree
116	Br9 Ryd(4d)	0.001049631	0.859381175 Hartree
117	Br9 Cor(3d)	1.999998260	-2.640928941 Hartree
118	Br9 Ryd(4d)	0.000079674	0.478941173 Hartree
119	Br9 Cor(3d)	1.999943361	-2.651237504 Hartree
120	Br9 Ryd(4d)	0.002949265	0.594636824 Hartree
121	Br9 Cor(3d)	1.999769923	-2.650931128 Hartree
122	Br9 Ryd(4d)	0.002350517	0.906907295 Hartree
123	Br9 Cor(3d)	1.999924340	-2.644363827 Hartree
124	Br9 Ryd(4d)	0.000772374	0.639756318 Hartree
125	H10 Val(1S)	0.742917829	0.086507952 Hartree
126	H10 Ryd(2S)	0.000987220	0.561961691 Hartree
127	H11 Val(1S)	0.755350594	0.071079885 Hartree
128	H11 Ryd(2S)	0.000862416	0.562157381 Hartree
129	O12 Cor(1S)	1.999832875	-19.017607774 Hartree
130	O12 Val(2S)	1.717270347	-0.900417245 Hartree
131	O12 Ryd(3S)	0.000471835	1.693157844 Hartree
132	O12 Ryd(4S)	0.000034623	3.567098830 Hartree
133	O12 Val(2p)	1.666806192	-0.304224506 Hartree
134	O12 Ryd(3p)	0.000823865	1.253391485 Hartree
135	O12 Val(2p)	1.437437628	-0.289100405 Hartree
136	O12 Ryd(3p)	0.001161024	1.112549206 Hartree
137	O12 Val(2p)	1.903165407	-0.298786704 Hartree
138	O12 Ryd(3p)	0.000671110	0.947954906 Hartree
139	O12 Ryd(3d)	0.001147679	2.174278937 Hartree
140	O12 Ryd(3d)	0.001060533	1.763272845 Hartree
141	O12 Ryd(3d)	0.000436770	1.902371981 Hartree
142	O12 Ryd(3d)	0.001338251	2.401698923 Hartree
143	O12 Ryd(3d)	0.000880105	2.122389045 Hartree
144	H13 Val(1S)	0.499339918	0.045339852 Hartree
145	H13 Ryd(2S)	0.001262736	0.643827800 Hartree

Natural Hybrid Orbitals

Display Range		- / 145
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(37.41%)p1.67(62.54%)d0.00(0.05%)	0.996921319	-0.087256410 Hartree
2	BD(1)C2(C1) 2s(34.30%)p1.91(65.65%)d0.00(0.05%)	1.008886932	-0.095113674 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.988289208	-0.124983864 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.043281756	-0.123788819 Hartree
5	BD(1)C1(C6) 1s(39.35%)p1.54(60.60%)d0.00(0.04%)	1.002484297	-0.093496416 Hartree
6	BD(1)C6(C1) 6s(33.96%)p1.94(65.99%)d0.00(0.05%)	0.996919974	-0.091299190 Hartree
7	BD(1)C1(O12) 1s(23.04%)p3.33(76.79%)d0.01(0.17%)	0.679052932	-0.120190451 Hartree
8	BD(1)O12(C1) 12s(29.19%)p2.42(70.74%)d0.00(0.07%)	1.343606268	-0.444077642 Hartree
9	BD(1)C2(C3) 2s(35.33%)p1.83(64.64%)d0.00(0.04%)	0.992921591	-0.079426750 Hartree
10	BD(1)C3(C2) 3s(35.06%)p1.85(64.90%)d0.00(0.04%)	0.992555860	-0.080860639 Hartree
11	BD(1)C2(H11) 2s(30.32%)p2.30(69.63%)d0.00(0.05%)	1.234977071	-0.159934556 Hartree
12	BD(1)H11(C2) 11s(100.00%)	0.755349445	0.071747445 Hartree
13	BD(1)C3(C4) 3s(34.50%)p1.90(65.46%)d0.00(0.04%)	0.988745730	-0.085566444 Hartree
14	BD(1)C4(C3) 4s(38.62%)p1.59(61.34%)d0.00(0.04%)	1.018752108	-0.108438232 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.991586426	-0.119054464 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.096601571	-0.144237424 Hartree
17	BD(1)C3(H10) 3s(30.41%)p2.29(69.54%)d0.00(0.05%)	1.249885409	-0.159694876 Hartree
18	BD(1)H10(C3) 10s(100.00%)	0.742915726	0.087419951 Hartree
19	BD(1)C4(C5) 4s(38.65%)p1.59(61.31%)d0.00(0.04%)	1.019752581	-0.108685070 Hartree
20	BD(1)C5(C4) 5s(34.41%)p1.90(65.55%)d0.00(0.04%)	0.988154482	-0.085065870 Hartree
21	BD(1)C4(Br9) 4s(22.72%)p3.40(77.17%)d0.00(0.11%)	0.992819785	-0.278551935 Hartree
22	BD(1)Br9(C4) 9s(13.90%)p6.17(85.81%)d0.02(0.29%)	1.022602694	-0.279127271 Hartree
23	BD(1)C5(C6) 5s(34.98%)p1.86(64.98%)d0.00(0.04%)	0.990945830	-0.080799651 Hartree
24	BD(1)C6(C5) 6s(35.45%)p1.82(64.51%)d0.00(0.04%)	0.990462348	-0.076954077 Hartree
25	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.991955524	-0.119804196 Hartree
26	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.030452240	-0.119863505 Hartree
27	BD(1)C5(H8) 5s(30.57%)p2.27(69.38%)d0.00(0.05%)	1.251258123	-0.159863398 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.740651902	0.089166780 Hartree
29	BD(1)C6(H7) 6s(30.54%)p2.27(69.41%)d0.00(0.05%)	1.251148819	-0.156666663 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.738961362	0.091358495 Hartree
31	BD(1)O12(H13) 12s(20.22%)p3.94(79.68%)d0.00(0.09%)	1.498053423	-0.443944256 Hartree
32	BD(1)H13(O12) 13s(100.00%)	0.499335622	0.047052282 Hartree
33	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998631707	-10.152320869 Hartree
34	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999019819	-10.074051512 Hartree
35	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998994436	-10.074131034 Hartree
36	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998692782	-10.126622400 Hartree
37	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998990282	-10.074759713 Hartree
38	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999007620	-10.074217666 Hartree
39	CR(1)Br9 s(100.00%)	2.000000000	-476.769854426 Hartree
40	CR(2)Br9 s(100.00%)	1.999973406	-67.271793141 Hartree
41	CR(3)Br9 s(100.00%)p0.00(0.00%)	1.999775951	-8.962782135 Hartree
42	CR(4)Br9 s(0.00%)p1.00(100.00%)	1.999993736	-56.370878421 Hartree
43	CR(5)Br9 s(0.00%)p1.00(100.00%)	1.999987686	-6.538462547 Hartree
44	CR(6)Br9 s(0.00%)p1.00(100.00%)	1.999973111	-56.374251777 Hartree
45	CR(7)Br9 s(0.00%)p1.00(100.00%)	1.999852701	-6.547920186 Hartree
46	CR(8)Br9 s(0.00%)p1.00(100.00%)	1.999999121	-56.370939550 Hartree
47	CR(9)Br9 s(0.00%)p1.00(100.00%)	1.999989287	-6.538599765 Hartree
48	CR(10)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999951013	-2.651101085 Hartree
49	CR(11)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998260	-2.640928941 Hartree
50	CR(12)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999941687	-2.651237744 Hartree
51	CR(13)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999770737	-2.650931432 Hartree
52	CR(14)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999924176	-2.644363814 Hartree
53	CR(1)O12 s(100.00%)	1.999833224	-19.017817560 Hartree
54	LP(1)Br9 s(86.40%)p0.16(13.60%)d0.00(0.00%)	1.994584437	-0.952072735 Hartree
55	LP(2)Br9 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.974370332	-0.292245341 Hartree
56	LP(3)Br9 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.940025676	-0.290696888 Hartree
57	LP(1)O12 s(50.56%)p0.98(49.40%)d0.00(0.04%)	1.984525038	-0.604694303 Hartree
58	LP(2)O12 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.904571816	-0.299978303 Hartree
59	RY*(1)C1 s(0.28%)p99.99(97.29%)d8.59(2.43%)	0.006284552	0.935263020 Hartree
60	RY*(2)C1 s(1.85%)p47.53(88.01%)d5.47(10.14%)	0.004062173	1.064075573 Hartree
61	RY*(3)C1 s(0.00%)p1.00(11.86%)d7.43(88.14%)	0.001688202	1.721354959 Hartree
62	RY*(4)C1 s(44.87%)p0.00(0.15%)d1.23(54.98%)	0.000949367	1.851413115 Hartree
63	RY*(5)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000698443	1.887356722 Hartree
64	RY*(6)C1 s(15.10%)p0.85(12.86%)d4.77(72.04%)	0.000316664	1.905386621 Hartree
65	RY*(7)C1 s(38.00%)p0.04(1.37%)d1.60(60.63%)	0.000142588	1.839568678 Hartree
66	RY*(8)C1 s(0.00%)p1.00(88.14%)d0.13(11.86%)	0.000121393	0.796020939 Hartree
67	RY*(9)C1 s(69.14%)p0.00(0.14%)d0.44(30.72%)	0.000056320	3.659845803 Hartree
68	RY*(10)C1 s(30.94%)p0.01(0.26%)d2.22(68.80%)	0.000006863	2.717465228 Hartree
69	RY*(1)C2 s(0.29%)p99.99(93.85%)d20.57(5.87%)	0.003828261	1.215143198 Hartree
70	RY*(2)C2 s(0.12%)p99.99(98.74%)d9.78(1.15%)	0.002800697	0.711766180 Hartree
71	RY*(3)C2 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000618133	1.910219103 Hartree
72	RY*(4)C2 s(0.00%)p1.00(89.74%)d0.11(10.26%)	0.000338097	0.705518984 Hartree
73	RY*(5)C2 s(84.06%)p0.00(0.19%)d0.19(15.75%)	0.000336752	1.229274319 Hartree
74	RY*(6)C2 s(10.49%)p0.05(0.51%)d8.48(89.00%)	0.000105331	2.180605159 Hartree
75	RY*(7)C2 s(43.76%)p0.06(2.66%)d1.22(53.58%)	0.000050122	3.114301224 Hartree
76	RY*(8)C2 s(37.62%)p0.11(4.07%)d1.55(58.31%)	0.000019394	2.782966736 Hartree
77	RY*(9)C2 s(0.00%)p1.00(10.06%)d8.94(89.94%)	0.000014771	1.687744929 Hartree
78	RY*(10)C2 s(23.73%)p0.00(0.07%)d3.21(76.20%)	0.000009564	2.711528754 Hartree
79	RY*(1)C3 s(0.18%)p99.99(95.45%)d24.82(4.38%)	0.005064392	1.155433344 Hartree
80	RY*(2)C3 s(0.03%)p99.99(98.03%)d63.53(1.94%)	0.003027205	0.728428652 Hartree
81	RY*(3)C3 s(0.00%)p1.00(40.16%)d1.49(59.84%)	0.000888504	1.385839176 Hartree
82	RY*(4)C3 s(93.80%)p0.00(0.05%)d0.07(6.15%)	0.000455621	1.073498095 Hartree
83	RY*(5)C3 s(0.00%)p1.00(55.80%)d0.79(44.20%)	0.000347483	1.163917163 Hartree
84	RY*(6)C3 s(5.55%)p0.33(1.83%)d16.70(92.62%)	0.000086819	2.340460265 Hartree
85	RY*(7)C3 s(57.23%)p0.01(0.30%)d0.74(42.46%)	0.000041410	3.385299131 Hartree
86	RY*(8)C3 s(4.13%)p1.06(4.37%)d22.14(91.49%)	0.000037715	2.190721422 Hartree
87	RY*(9)C3 s(0.00%)p1.00(4.07%)d23.56(95.93%)	0.000026970	1.748796935 Hartree
88	RY*(10)C3 s(39.11%)p0.00(0.06%)d1.56(60.83%)	0.000011172	2.987849951 Hartree
89	RY*(1)C4 s(0.00%)p1.00(97.77%)d0.02(2.23%)	0.007114840	0.764322871 Hartree
90	RY*(2)C4 s(0.28%)p99.99(93.49%)d22.43(6.24%)	0.006304157	1.103964938 Hartree
91	RY*(3)C4 s(0.00%)p1.00(55.37%)d0.81(44.63%)	0.001838097	1.136312916 Hartree
92	RY*(4)C4 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000670636	1.886684645 Hartree
93	RY*(5)C4 s(0.37%)p6.06(2.27%)d99.99(97.35%)	0.000432289	2.343016305 Hartree
94	RY*(6)C4 s(74.57%)p0.04(2.68%)d0.31(22.75%)	0.000399716	1.165069994 Hartree
95	RY*(7)C4 s(26.02%)p0.15(3.95%)d2.69(70.03%)	0.000153513	1.904858748 Hartree
96	RY*(8)C4 s(0.00%)p1.00(44.48%)d1.25(55.52%)	0.000035051	1.295721718 Hartree
97	RY*(9)C4 s(39.94%)p0.00(0.02%)d1.50(60.04%)	0.000044333	3.041606461 Hartree
98	RY*(10)C4 s(58.84%)p0.00(0.00%)d0.70(41.16%)	0.000003257	3.359611603 Hartree
99	RY*(1)C5 s(0.10%)p99.99(95.58%)d41.90(4.32%)	0.004985741	1.149723009 Hartree
100	RY*(2)C5 s(0.02%)p99.99(98.00%)d94.63(1.98%)	0.002968559	0.734110828 Hartree
101	RY*(3)C5 s(0.00%)p1.00(32.54%)d2.07(67.46%)	0.000802623	1.488922419 Hartree
102	RY*(4)C5 s(93.19%)p0.00(0.06%)d0.07(6.75%)	0.000440331	1.084306092 Hartree
103	RY*(5)C5 s(0.00%)p1.00(62.96%)d0.59(37.04%)	0.000346190	1.066937474 Hartree
104	RY*(6)C5 s(4.72%)p0.44(2.08%)d19.74(93.20%)	0.000098486	2.360467544 Hartree
105	RY*(7)C5 s(57.95%)p0.00(0.28%)d0.72(41.77%)	0.000040939	3.396193200 Hartree
106	RY*(8)C5 s(0.00%)p1.00(4.54%)d21.05(95.46%)	0.000026058	1.745297379 Hartree
107	RY*(9)C5 s(10.27%)p0.35(3.62%)d8.39(86.11%)	0.000031279	2.247679046 Hartree
108	RY*(10)C5 s(33.78%)p0.01(0.48%)d1.95(65.73%)	0.000008638	2.895126462 Hartree
109	RY*(1)C6 s(0.74%)p99.99(92.46%)d9.17(6.80%)	0.004168262	1.245137404 Hartree
110	RY*(2)C6 s(0.16%)p99.99(98.43%)d8.72(1.41%)	0.002613437	0.715693796 Hartree
111	RY*(3)C6 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000604502	1.911646704 Hartree
112	RY*(4)C6 s(0.00%)p1.00(93.71%)d0.07(6.29%)	0.000391166	0.669182228 Hartree
113	RY*(5)C6 s(94.33%)p0.00(0.36%)d0.06(5.31%)	0.000216530	1.106598706 Hartree
114	RY*(6)C6 s(4.90%)p0.37(1.79%)d19.02(93.30%)	0.000082484	2.369455241 Hartree
115	RY*(7)C6 s(30.80%)p0.06(1.73%)d2.19(67.47%)	0.000045056	2.981971470 Hartree
116	RY*(8)C6 s(0.00%)p1.00(6.02%)d15.60(93.98%)	0.000024113	1.731370375 Hartree
117	RY*(9)C6 s(25.74%)p0.20(5.26%)d2.68(69.00%)	0.000014045	2.464677301 Hartree
118	RY*(10)C6 s(43.37%)p0.00(0.07%)d1.30(56.57%)	0.000011400	3.072995828 Hartree
119	RY*(1)H7 s(100.00%)	0.001028136	0.565116823 Hartree
120	RY*(1)H8 s(100.00%)	0.000948364	0.561855828 Hartree
121	RY*(1)Br9 s(0.00%)p1.00(19.47%)d4.14(80.53%)	0.002969906	0.537994396 Hartree
122	RY*(2)Br9 s(0.00%)p1.00(39.95%)d1.50(60.05%)	0.001310142	0.693324521 Hartree
123	RY*(3)Br9 s(15.46%)p4.52(69.89%)d0.95(14.65%)	0.000434763	0.512053217 Hartree
124	RY*(4)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000079670	0.478944613 Hartree
125	RY*(5)Br9 s(20.85%)p0.12(2.50%)d3.68(76.65%)	0.000062337	0.780554521 Hartree
126	RY*(6)Br9 s(12.15%)p2.10(25.46%)d5.13(62.39%)	0.000021479	0.909878089 Hartree
127	RY*(7)Br9 s(0.00%)p1.00(80.56%)d0.24(19.44%)	0.000015413	0.580708648 Hartree
128	RY*(8)Br9 s(69.32%)p0.03(2.28%)d0.41(28.40%)	0.000022817	1.213772981 Hartree
129	RY*(9)Br9 s(0.00%)p1.00(60.06%)d0.66(39.94%)	0.000015604	0.711841270 Hartree
130	RY*(10)Br9 s(99.94%)p0.00(0.01%)d0.00(0.06%)	0.000000160	33.683548327 Hartree
131	RY*(11)Br9 s(83.13%)p0.01(0.43%)d0.20(16.44%)	0.000005535	1.222667468 Hartree
132	RY*(12)Br9 s(98.85%)p0.00(0.02%)d0.01(1.13%)	0.000000170	47.002851025 Hartree
133	RY*(1)H10 s(100.00%)	0.000989323	0.561049692 Hartree
134	RY*(1)H11 s(100.00%)	0.000863565	0.561489821 Hartree
135	RY*(1)O12 s(4.91%)p16.96(83.35%)d2.39(11.74%)	0.000982621	1.248350653 Hartree
136	RY*(2)O12 s(0.00%)p1.00(86.05%)d0.16(13.95%)	0.000751632	1.041655646 Hartree
137	RY*(3)O12 s(91.25%)p0.06(5.92%)d0.03(2.83%)	0.000117866	1.822550299 Hartree
138	RY*(4)O12 s(0.29%)p99.99(78.12%)d73.23(21.59%)	0.000047764	1.558776873 Hartree
139	RY*(5)O12 s(7.78%)p2.24(17.45%)d9.61(74.77%)	0.000022285	2.097947610 Hartree
140	RY*(6)O12 s(4.15%)p2.77(11.50%)d20.33(84.35%)	0.000007033	2.103997005 Hartree
141	RY*(7)O12 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000007340	1.764861401 Hartree
142	RY*(8)O12 s(0.00%)p1.00(13.80%)d6.24(86.20%)	0.000003032	1.808274285 Hartree
143	RY*(9)O12 s(89.72%)p0.02(1.93%)d0.09(8.35%)	0.000003858	3.432682784 Hartree
144	RY*(10)O12 s(1.92%)p1.00(1.92%)d50.21(96.16%)	0.000005045	2.059442877 Hartree
145	RY*(1)H13 s(100.00%)	0.001267033	0.642115370 Hartree

Natural Bond Orbitals

Display Range		- / 145
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1952, 1953	1.984402665	-0.702393464 Hartree
2	BD(2)C1-C2	1954, 1955	1.651378984	-0.259306308 Hartree
3	BD(1)C1-C6	1956, 1957	1.980926710	-0.703545330 Hartree
4	BD(1)C1-O12	1958, 1959	1.993424778	-0.773701065 Hartree
5	BD(1)C2-C3	1960, 1961	1.970321692	-0.688292884 Hartree
6	BD(1)C2-H11	1962, 1963	1.980176609	-0.537831889 Hartree
7	BD(1)C3-C4	1964, 1965	1.984126765	-0.710040332 Hartree
8	BD(2)C3-C4	1966, 1967	1.688832242	-0.264813250 Hartree
9	BD(1)C3-H10	1968, 1969	1.982222808	-0.532953210 Hartree
10	BD(1)C4-C5	1970, 1971	1.984353288	-0.709873213 Hartree
11	BD(1)C4-Br9	1972, 1973	1.987340813	-0.646626745 Hartree
12	BD(1)C5-C6	1974, 1975	1.968908871	-0.687312785 Hartree
13	BD(2)C5-C6	1976, 1977	1.688060734	-0.254001045 Hartree
14	BD(1)C5-H8	1978, 1979	1.981668912	-0.532624132 Hartree
15	BD(1)C6-H7	1980, 1981	1.979914048	-0.528609376 Hartree
16	BD(1)O12-H13	1982, 1983	1.991476279	-0.680947276 Hartree
17	CR(1)C1	1984	1.998631707	-10.152320869 Hartree
18	CR(1)C2	1985	1.999019819	-10.074051512 Hartree
19	CR(1)C3	1986	1.998994436	-10.074131034 Hartree
20	CR(1)C4	1987	1.998692782	-10.126622400 Hartree
21	CR(1)C5	1988	1.998990282	-10.074759713 Hartree
22	CR(1)C6	1989	1.999007620	-10.074217666 Hartree
23	CR(1)Br9	1990	2.000000000	-476.769854426 Hartree
24	CR(2)Br9	1991	1.999973406	-67.271793141 Hartree
25	CR(3)Br9	1992	1.999775950	-8.962782130 Hartree
26	CR(4)Br9	1993	1.999993736	-56.370878421 Hartree
27	CR(5)Br9	1994	1.999987686	-6.538462547 Hartree
28	CR(6)Br9	1995	1.999973111	-56.374251777 Hartree
29	CR(7)Br9	1996	1.999852701	-6.547920186 Hartree
30	CR(8)Br9	1997	1.999999121	-56.370939550 Hartree
31	CR(9)Br9	1998	1.999989287	-6.538599765 Hartree
32	CR(10)Br9	1999	1.999951012	-2.651101084 Hartree
33	CR(11)Br9	2000	1.999998260	-2.640928941 Hartree
34	CR(12)Br9	2001	1.999941686	-2.651237743 Hartree
35	CR(13)Br9	2002	1.999770737	-2.650931432 Hartree
36	CR(14)Br9	2003	1.999924176	-2.644363814 Hartree
37	CR(1)O12	2004	1.999833224	-19.017817560 Hartree
38	LP(1)Br9	2005	1.994584436	-0.952072734 Hartree
39	LP(2)Br9	2006	1.974370331	-0.292245341 Hartree
40	LP(3)Br9	2007	1.940025675	-0.290696888 Hartree
41	LP(1)O12	2008	1.984525038	-0.604694303 Hartree
42	LP(2)O12	2009	1.904571816	-0.299978303 Hartree
43	RY*(1)C1	2010	0.006284552	0.935263020 Hartree
44	RY*(2)C1	2011	0.004062173	1.064075573 Hartree
45	RY*(3)C1	2012	0.001688202	1.721354959 Hartree
46	RY*(4)C1	2013	0.000949367	1.851413115 Hartree
47	RY*(5)C1	2014	0.000698443	1.887356722 Hartree
48	RY*(6)C1	2015	0.000316664	1.905386621 Hartree
49	RY*(7)C1	2016	0.000142588	1.839568678 Hartree
50	RY*(8)C1	2017	0.000121393	0.796020939 Hartree
51	RY*(9)C1	2018	0.000056320	3.659845803 Hartree
52	RY*(10)C1	2019	0.000006863	2.717465228 Hartree
53	RY*(1)C2	2020	0.003828261	1.215143198 Hartree
54	RY*(2)C2	2021	0.002800697	0.711766180 Hartree
55	RY*(3)C2	2022	0.000618133	1.910219103 Hartree
56	RY*(4)C2	2023	0.000338097	0.705518984 Hartree
57	RY*(5)C2	2024	0.000336752	1.229274319 Hartree
58	RY*(6)C2	2025	0.000105331	2.180605159 Hartree
59	RY*(7)C2	2026	0.000050122	3.114301224 Hartree
60	RY*(8)C2	2027	0.000019394	2.782966736 Hartree
61	RY*(9)C2	2028	0.000014771	1.687744929 Hartree
62	RY*(10)C2	2029	0.000009564	2.711528754 Hartree
63	RY*(1)C3	2030	0.005064392	1.155433344 Hartree
64	RY*(2)C3	2031	0.003027205	0.728428652 Hartree
65	RY*(3)C3	2032	0.000888504	1.385839176 Hartree
66	RY*(4)C3	2033	0.000455621	1.073498095 Hartree
67	RY*(5)C3	2034	0.000347483	1.163917163 Hartree
68	RY*(6)C3	2035	0.000086819	2.340460265 Hartree
69	RY*(7)C3	2036	0.000041410	3.385299131 Hartree
70	RY*(8)C3	2037	0.000037715	2.190721422 Hartree
71	RY*(9)C3	2038	0.000026970	1.748796935 Hartree
72	RY*(10)C3	2039	0.000011172	2.987849951 Hartree
73	RY*(1)C4	2040	0.007114840	0.764322871 Hartree
74	RY*(2)C4	2041	0.006304157	1.103964938 Hartree
75	RY*(3)C4	2042	0.001838097	1.136312916 Hartree
76	RY*(4)C4	2043	0.000670636	1.886684645 Hartree
77	RY*(5)C4	2044	0.000432289	2.343016305 Hartree
78	RY*(6)C4	2045	0.000399716	1.165069994 Hartree
79	RY*(7)C4	2046	0.000153513	1.904858748 Hartree
80	RY*(8)C4	2047	0.000035051	1.295721718 Hartree
81	RY*(9)C4	2048	0.000044333	3.041606461 Hartree
82	RY*(10)C4	2049	0.000003257	3.359611603 Hartree
83	RY*(1)C5	2050	0.004985741	1.149723009 Hartree
84	RY*(2)C5	2051	0.002968559	0.734110828 Hartree
85	RY*(3)C5	2052	0.000802623	1.488922419 Hartree
86	RY*(4)C5	2053	0.000440331	1.084306092 Hartree
87	RY*(5)C5	2054	0.000346190	1.066937474 Hartree
88	RY*(6)C5	2055	0.000098486	2.360467544 Hartree
89	RY*(7)C5	2056	0.000040939	3.396193200 Hartree
90	RY*(8)C5	2057	0.000026058	1.745297379 Hartree
91	RY*(9)C5	2058	0.000031279	2.247679046 Hartree
92	RY*(10)C5	2059	0.000008638	2.895126462 Hartree
93	RY*(1)C6	2060	0.004168262	1.245137404 Hartree
94	RY*(2)C6	2061	0.002613437	0.715693796 Hartree
95	RY*(3)C6	2062	0.000604502	1.911646704 Hartree
96	RY*(4)C6	2063	0.000391166	0.669182228 Hartree
97	RY*(5)C6	2064	0.000216530	1.106598706 Hartree
98	RY*(6)C6	2065	0.000082484	2.369455241 Hartree
99	RY*(7)C6	2066	0.000045056	2.981971470 Hartree
100	RY*(8)C6	2067	0.000024113	1.731370375 Hartree
101	RY*(9)C6	2068	0.000014045	2.464677301 Hartree
102	RY*(10)C6	2069	0.000011400	3.072995828 Hartree
103	RY*(1)H7	2070	0.001028136	0.565116823 Hartree
104	RY*(1)H8	2071	0.000948364	0.561855828 Hartree
105	RY*(1)Br9	2072	0.002969906	0.537994396 Hartree
106	RY*(2)Br9	2073	0.001310142	0.693324521 Hartree
107	RY*(3)Br9	2074	0.000434763	0.512053217 Hartree
108	RY*(4)Br9	2075	0.000079670	0.478944613 Hartree
109	RY*(5)Br9	2076	0.000062337	0.780554521 Hartree
110	RY*(6)Br9	2077	0.000021479	0.909878089 Hartree
111	RY*(7)Br9	2078	0.000015413	0.580708648 Hartree
112	RY*(8)Br9	2079	0.000022817	1.213772981 Hartree
113	RY*(9)Br9	2080	0.000015604	0.711841270 Hartree
114	RY*(10)Br9	2081	0.000000160	33.683548327 Hartree
115	RY*(11)Br9	2082	0.000005535	1.222667468 Hartree
116	RY*(12)Br9	2083	0.000000170	47.002851025 Hartree
117	RY*(1)H10	2084	0.000989323	0.561049692 Hartree
118	RY*(1)H11	2085	0.000863565	0.561489821 Hartree
119	RY*(1)O12	2086	0.000982621	1.248350653 Hartree
120	RY*(2)O12	2087	0.000751632	1.041655646 Hartree
121	RY*(3)O12	2088	0.000117866	1.822550299 Hartree
122	RY*(4)O12	2089	0.000047764	1.558776873 Hartree
123	RY*(5)O12	2090	0.000022285	2.097947610 Hartree
124	RY*(6)O12	2091	0.000007033	2.103997005 Hartree
125	RY*(7)O12	2092	0.000007340	1.764861401 Hartree
126	RY*(8)O12	2093	0.000003032	1.808274285 Hartree
127	RY*(9)O12	2094	0.000003858	3.432682784 Hartree
128	RY*(10)O12	2095	0.000005045	2.059442877 Hartree
129	RY*(1)H13	2096	0.001267033	0.642115370 Hartree
130	BD*(1)C1-C2		0.021405585	0.520023379 Hartree
131	BD*(2)C1-C2		0.380191980	0.010533626 Hartree
132	BD*(1)C1-C6		0.018477560	0.518749725 Hartree
133	BD*(1)C1-O12		0.029234420	0.209432972 Hartree
134	BD*(1)C2-C3		0.015155758	0.528005496 Hartree
135	BD*(1)C2-H11		0.010149907	0.449644778 Hartree
136	BD*(1)C3-C4		0.023371072	0.516035656 Hartree
137	BD*(2)C3-C4		0.399355755	0.001521361 Hartree
138	BD*(1)C3-H10		0.010578328	0.460678285 Hartree
139	BD*(1)C4-C5		0.023553775	0.516122273 Hartree
140	BD*(1)C4-Br9		0.028081666	0.088947538 Hartree
141	BD*(1)C5-C6		0.012499306	0.529559057 Hartree
142	BD*(2)C5-C6		0.334347029	0.014333344 Hartree
143	BD*(1)C5-H8		0.010241111	0.461927515 Hartree
144	BD*(1)C6-H7		0.010196132	0.463301208 Hartree
145	BD*(1)O12-H13		0.005912765	0.284055303 Hartree

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BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE

WebMO Job Summary

608901: 4-Bromophenol, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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