WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH3Br
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-2611.61664685 Hartree
Dipole Moment	1.9382 Debye
Server	batch (104943)
CPU time	18.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.461830
2	Br	-0.136289
3	H	0.199373
4	H	0.199373
5	H	0.199373

Molecular Orbitals

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-482.89630 Hartree
2	A1	2	-61.85916 Hartree
3	A1	2	-56.38010 Hartree
4	E	2	-56.37626 Hartree
5	E	2	-56.37626 Hartree
6	A1	2	-10.24106 Hartree
7	A1	2	-8.57127 Hartree
8	A1	2	-6.52556 Hartree
9	E	2	-6.51227 Hartree
10	E	2	-6.51227 Hartree
11	A1	2	-2.64114 Hartree
12	E	2	-2.63740 Hartree
13	E	2	-2.63740 Hartree
14	E	2	-2.62680 Hartree
15	E	2	-2.62680 Hartree
16	A1	2	-0.79603 Hartree
17	A1	2	-0.66916 Hartree
18	E	2	-0.44638 Hartree
19	E	2	-0.44638 Hartree
20	A1	2	-0.38188 Hartree
21	E	2	-0.27220 Hartree
22	E	2	-0.27220 Hartree
23	A1	0	0.00278 Hartree
24	A1	0	0.10394 Hartree
25	E	0	0.14474 Hartree
26	E	0	0.14474 Hartree
27	A1	0	0.28472 Hartree
28	E	0	0.42948 Hartree
29	E	0	0.42948 Hartree
30	A1	0	0.45267 Hartree
31	E	0	0.48341 Hartree
32	E	0	0.48341 Hartree
33	E	0	0.51443 Hartree
34	E	0	0.51443 Hartree
35	A1	0	0.53722 Hartree
36	E	0	0.66902 Hartree
37	E	0	0.66902 Hartree
38	A1	0	0.77905 Hartree
39	E	0	0.87035 Hartree
40	E	0	0.87035 Hartree
41	A1	0	0.96205 Hartree
42	A1	0	1.22533 Hartree
43	A1	0	1.55619 Hartree
44	E	0	1.69505 Hartree
45	E	0	1.69505 Hartree
46	A1	0	2.08701 Hartree
47	E	0	2.21028 Hartree
48	E	0	2.21028 Hartree
49	A1	0	4.12616 Hartree
50	A1	0	8.60192 Hartree
51	A1	0	72.53667 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.71926
2	Br	-0.03024
3	H	0.24983
4	H	0.24983
5	H	0.24983

Natural Atomic Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996628	-10.241030706 Hartree
2	C1 Val(2s)	1.212145061	-0.294909817 Hartree
3	C1 Ryd(3s)	0.000192491	1.084857997 Hartree
4	C1 Ryd(4s)	0.000000873	4.083061413 Hartree
5	C1 Val(2p)	1.272739105	-0.124993474 Hartree
6	C1 Ryd(3p)	0.000850281	0.566908106 Hartree
7	C1 Val(2p)	1.272739105	-0.124993474 Hartree
8	C1 Ryd(3p)	0.000850281	0.566908106 Hartree
9	C1 Val(2p)	0.952957367	-0.160808700 Hartree
10	C1 Ryd(3p)	0.000775539	0.572542604 Hartree
11	C1 Ryd(3d)	0.001192400	1.995000397 Hartree
12	C1 Ryd(3d)	0.000868353	1.776015520 Hartree
13	C1 Ryd(3d)	0.000868353	1.776015520 Hartree
14	C1 Ryd(3d)	0.001192400	1.995000397 Hartree
15	C1 Ryd(3d)	0.001892884	1.929540856 Hartree
16	Br2 Cor(2s)	1.999999958	-51.296482776 Hartree
17	Br2 Cor(1s)	2.000000000	-474.968255897 Hartree
18	Br2 Cor(3s)	1.999953715	-27.030011337 Hartree
19	Br2 Val(4s)	1.892011556	-0.710984086 Hartree
20	Br2 Ryd(5s)	0.002513781	0.444889249 Hartree
21	Br2 Ryd(6s)	0.000002693	2.382796762 Hartree
22	Br2 Ryd(8s)	0.000000082	65.357589763 Hartree
23	Br2 Ryd(7s)	0.000000325	14.854109435 Hartree
24	Br2 Cor(2p)	1.999999970	-24.073206582 Hartree
25	Br2 Cor(3p)	1.999998461	-38.815234056 Hartree
26	Br2 Val(4p)	1.985325685	-0.275988948 Hartree
27	Br2 Ryd(5p)	0.000925324	0.534598167 Hartree
28	Br2 Cor(2p)	1.999999970	-24.073206582 Hartree
29	Br2 Cor(3p)	1.999998461	-38.815234056 Hartree
30	Br2 Val(4p)	1.985325685	-0.275988948 Hartree
31	Br2 Ryd(5p)	0.000925324	0.534598167 Hartree
32	Br2 Cor(2p)	1.999999744	-24.084767785 Hartree
33	Br2 Cor(3p)	1.999988427	-38.820549849 Hartree
34	Br2 Val(4p)	1.152349432	-0.226283970 Hartree
35	Br2 Ryd(5p)	0.003397530	0.551560893 Hartree
36	Br2 Cor(3d)	1.999998508	-2.626800835 Hartree
37	Br2 Ryd(4d)	0.000017335	0.491066909 Hartree
38	Br2 Cor(3d)	1.999998205	-2.637422596 Hartree
39	Br2 Ryd(4d)	0.001302161	0.595954474 Hartree
40	Br2 Cor(3d)	1.999998205	-2.637422596 Hartree
41	Br2 Ryd(4d)	0.001302161	0.595954474 Hartree
42	Br2 Cor(3d)	1.999998508	-2.626800835 Hartree
43	Br2 Ryd(4d)	0.000017335	0.491066909 Hartree
44	Br2 Cor(3d)	1.999988655	-2.641136535 Hartree
45	Br2 Ryd(4d)	0.004900869	0.933395383 Hartree
46	H3 Val(1s)	0.749223542	0.088580414 Hartree
47	H3 Ryd(2s)	0.000943395	0.596097057 Hartree
48	H4 Val(1s)	0.749223542	0.088580414 Hartree
49	H4 Ryd(2s)	0.000943395	0.596097057 Hartree
50	H5 Val(1s)	0.749223542	0.088580414 Hartree
51	H5 Ryd(2s)	0.000943395	0.596097057 Hartree

Natural Hybrid Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996628	-10.241030706 Hartree
2	CR(1)Br2 s(100.00%)	1.999999958	-51.296482776 Hartree
3	CR(2)Br2 s(100.00%)	2.000000000	-474.968255897 Hartree
4	CR(3)Br2 s(100.00%)	1.999953715	-27.030011337 Hartree
5	CR(4)Br2 s(0.00%)p1.00(100.00%)	1.999999970	-24.073206582 Hartree
6	CR(5)Br2 s(0.00%)p1.00(100.00%)	1.999998461	-38.815234056 Hartree
7	CR(6)Br2 s(0.00%)p1.00(100.00%)	1.999999970	-24.073206582 Hartree
8	CR(7)Br2 s(0.00%)p1.00(100.00%)	1.999998461	-38.815234056 Hartree
9	CR(8)Br2 s(0.00%)p1.00(100.00%)	1.999999744	-24.084767785 Hartree
10	CR(9)Br2 s(0.00%)p1.00(100.00%)	1.999988427	-38.820549849 Hartree
11	CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998508	-2.626800835 Hartree
12	CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998205	-2.637422596 Hartree
13	CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998205	-2.637422596 Hartree
14	CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998508	-2.626800835 Hartree
15	CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999988655	-2.641136535 Hartree
16	LP(1)Br2 s(88.81%)p0.13(11.19%)d0.00(0.00%)	1.997994268	-0.684533865 Hartree
17	LP(2)Br2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.986277438	-0.276141864 Hartree
18	LP(3)Br2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.986277438	-0.276141864 Hartree
19	BD(1)C1(Br2) 1s(16.42%)p5.08(83.42%)d0.01(0.15%)	0.942206750	-0.212915357 Hartree
20	BD(1)Br2(C1) 2s(11.36%)p7.76(88.18%)d0.04(0.46%)	1.056988546	-0.240730907 Hartree
21	BD(1)C1(H3) 1s(27.86%)p2.59(72.05%)d0.00(0.09%)	1.257811907	-0.158457183 Hartree
22	BD(1)H3(C1) 3s(100.00%)	0.749220568	0.089760069 Hartree
23	BD(1)C1(H4) 1s(27.86%)p2.59(72.05%)d0.00(0.09%)	1.257811907	-0.158457183 Hartree
24	BD(1)H4(C1) 4s(100.00%)	0.749220568	0.089760069 Hartree
25	BD(1)C1(H5) 1s(27.86%)p2.59(72.05%)d0.00(0.09%)	1.257811907	-0.158457183 Hartree
26	BD(1)H5(C1) 5s(100.00%)	0.749220568	0.089760069 Hartree
27	RY(1)C1 s(0.00%)p1.00(57.90%)d0.73(42.10%)	0.001466351	1.058205720 Hartree
28	RY(2)C1 s(0.00%)p1.00(57.90%)d0.73(42.10%)	0.001466351	1.058205720 Hartree
29	RY(3)C1 s(11.13%)p7.99(88.87%)d0.00(0.00%)	0.000672767	0.655958672 Hartree
30	RY(4)C1 s(13.14%)p0.09(1.24%)d6.52(85.62%)	0.000013179	1.879654639 Hartree
31	RY(5)C1 s(77.63%)p0.12(9.24%)d0.17(13.13%)	0.000001235	1.352397756 Hartree
32	RY(6)C1 s(0.00%)p1.00(0.40%)d99.99(99.60%)	0.000000011	1.881136734 Hartree
33	RY(7)C1 s(0.00%)p1.00(41.81%)d1.39(58.19%)	0.000000962	1.391833843 Hartree
34	RY(8)C1 s(0.00%)p1.00(41.81%)d1.39(58.19%)	0.000000962	1.391833843 Hartree
35	RY(9)C1 s(0.00%)p1.00(0.40%)d99.99(99.60%)	0.000000011	1.881136734 Hartree
36	RY(10)C1 s(98.11%)p0.01(0.84%)d0.01(1.05%)	0.000000191	3.778068695 Hartree
37	RY(1)Br2 s(0.00%)p1.00(37.49%)d1.67(62.51%)	0.001291795	0.516653157 Hartree
38	RY(2)Br2 s(0.00%)p1.00(37.49%)d1.67(62.51%)	0.001291795	0.516653157 Hartree
39	RY(3)Br2 s(30.08%)p1.43(43.10%)d0.89(26.83%)	0.000179146	0.510702135 Hartree
40	RY(4)Br2 s(10.30%)p4.64(47.81%)d4.07(41.89%)	0.000009802	0.807958759 Hartree
41	RY(5)Br2 s(77.78%)p0.12(9.65%)d0.16(12.57%)	0.000003906	0.841260354 Hartree
42	RY(6)Br2 s(0.00%)p1.00(1.47%)d67.07(98.53%)	0.000001248	0.491932662 Hartree
43	RY(7)Br2 s(92.19%)p0.00(0.05%)d0.08(7.77%)	0.000000182	6.185836191 Hartree
44	RY(8)Br2 s(0.00%)p1.00(61.07%)d0.64(38.93%)	0.000000024	0.613186647 Hartree
45	RY(9)Br2 s(0.00%)p1.00(61.07%)d0.64(38.93%)	0.000000024	0.613186647 Hartree
46	RY(10)Br2 s(90.37%)p0.00(0.01%)d0.11(9.62%)	0.000000412	5.256593436 Hartree
47	RY(11)Br2 s(0.00%)p1.00(1.47%)d67.07(98.53%)	0.000001248	0.491932662 Hartree
48	RY(12)Br2 s(99.12%)p0.00(0.00%)d0.01(0.88%)	0.000000005	70.909987326 Hartree
49	RY(1)H3 s(100.00%)	0.000946369	0.594917401 Hartree
50	RY(1)H4 s(100.00%)	0.000946369	0.594917401 Hartree
51	RY(1)H5 s(100.00%)	0.000946369	0.594917401 Hartree

Natural Bond Orbitals

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996628	-10.241030706 Hartree
2	CR(1)Br2	2	1.999999958	-51.296482776 Hartree
3	CR(2)Br2	3	2.000000000	-474.968255897 Hartree
4	CR(3)Br2	4	1.999953715	-27.030011337 Hartree
5	CR(4)Br2	5	1.999999970	-24.073206582 Hartree
6	CR(5)Br2	6	1.999998461	-38.815234056 Hartree
7	CR(6)Br2	7	1.999999970	-24.073206582 Hartree
8	CR(7)Br2	8	1.999998461	-38.815234056 Hartree
9	CR(8)Br2	9	1.999999744	-24.084767785 Hartree
10	CR(9)Br2	10	1.999988427	-38.820549849 Hartree
11	CR(10)Br2	11	1.999998508	-2.626800835 Hartree
12	CR(11)Br2	12	1.999998205	-2.637422596 Hartree
13	CR(12)Br2	13	1.999998205	-2.637422596 Hartree
14	CR(13)Br2	14	1.999998508	-2.626800835 Hartree
15	CR(14)Br2	15	1.999988655	-2.641136535 Hartree
16	LP(1)Br2	16	1.997994268	-0.684533865 Hartree
17	LP(2)Br2	17	1.986277438	-0.276141864 Hartree
18	LP(3)Br2	18	1.986277438	-0.276141864 Hartree
19	BD(1)C1-Br2	19, 20	1.998110775	-0.512991868 Hartree
20	BD(1)C1-H3	21, 22	1.998282166	-0.517937981 Hartree
21	BD(1)C1-H4	23, 24	1.998282166	-0.517937981 Hartree
22	BD(1)C1-H5	25, 26	1.998282166	-0.517937981 Hartree
23	BD*(1)C1-Br2		0.001084521	0.059345604 Hartree
24	BD*(1)C1-H3		0.008750309	0.449240867 Hartree
25	BD*(1)C1-H4		0.008750309	0.449240867 Hartree
26	BD*(1)C1-H5		0.008750309	0.449240867 Hartree
27	RY(1)C1	27	0.001466351	1.058205720 Hartree
28	RY(2)C1	28	0.001466351	1.058205720 Hartree
29	RY(3)C1	29	0.000672767	0.655958672 Hartree
30	RY(4)C1	30	0.000013179	1.879654639 Hartree
31	RY(5)C1	31	0.000001235	1.352397756 Hartree
32	RY(6)C1	32	0.000000011	1.881136734 Hartree
33	RY(7)C1	33	0.000000962	1.391833843 Hartree
34	RY(8)C1	34	0.000000962	1.391833843 Hartree
35	RY(9)C1	35	0.000000011	1.881136734 Hartree
36	RY(10)C1	36	0.000000191	3.778068695 Hartree
37	RY(1)Br2	37	0.001291795	0.516653157 Hartree
38	RY(2)Br2	38	0.001291795	0.516653157 Hartree
39	RY(3)Br2	39	0.000179146	0.510702135 Hartree
40	RY(4)Br2	40	0.000009802	0.807958759 Hartree
41	RY(5)Br2	41	0.000003906	0.841260354 Hartree
42	RY(6)Br2	42	0.000001248	0.491932662 Hartree
43	RY(7)Br2	43	0.000000182	6.185836191 Hartree
44	RY(8)Br2	44	0.000000024	0.613186647 Hartree
45	RY(9)Br2	45	0.000000024	0.613186647 Hartree
46	RY(10)Br2	46	0.000000412	5.256593436 Hartree
47	RY(11)Br2	47	0.000001248	0.491932662 Hartree
48	RY(12)Br2	48	0.000000005	70.909987326 Hartree
49	RY(1)H3	49	0.000946369	0.594917401 Hartree
50	RY(1)H4	50	0.000946369	0.594917401 Hartree
51	RY(1)H5	51	0.000946369	0.594917401 Hartree

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