WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	BrF
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-2671.47189018 Hartree
Dipole Moment	1.3571 Debye
Server	batch (294171)
CPU time	1.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	F	-0.298053
2	Br	0.298053

Molecular Orbitals

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.97855 Hartree
2	-	2	-61.93864 Hartree
3	-	2	-56.46290 Hartree
4	-	2	-56.45556 Hartree
5	-	2	-56.45556 Hartree
6	-	2	-24.72452 Hartree
7	-	2	-8.64978 Hartree
8	-	2	-6.61046 Hartree
9	-	2	-6.58749 Hartree
10	-	2	-6.58749 Hartree
11	-	2	-2.72461 Hartree
12	-	2	-2.71828 Hartree
13	-	2	-2.71828 Hartree
14	-	2	-2.70000 Hartree
15	-	2	-2.69990 Hartree
16	-	2	-1.19053 Hartree
17	-	2	-0.78326 Hartree
18	-	2	-0.49276 Hartree
19	-	2	-0.44418 Hartree
20	-	2	-0.44418 Hartree
21	-	2	-0.30457 Hartree
22	-	2	-0.30457 Hartree
23	-	0	-0.12593 Hartree
24	-	0	0.22571 Hartree
25	-	0	0.42942 Hartree
26	-	0	0.43048 Hartree
27	-	0	0.43048 Hartree
28	-	0	0.43770 Hartree
29	-	0	0.43776 Hartree
30	-	0	0.48640 Hartree
31	-	0	0.48640 Hartree
32	-	0	0.61161 Hartree
33	-	0	1.13091 Hartree
34	-	0	1.24435 Hartree
35	-	0	1.24435 Hartree
36	-	0	1.48259 Hartree
37	-	0	1.63333 Hartree
38	-	0	1.83808 Hartree
39	-	0	1.83809 Hartree
40	-	0	1.91296 Hartree
41	-	0	1.91296 Hartree
42	-	0	2.32823 Hartree
43	-	0	3.84585 Hartree
44	-	0	8.50275 Hartree
45	-	0	71.95192 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	F	-0.37400
2	Br	0.37400

Natural Atomic Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	F1 Cor(1s)	1.999999287	-24.723854392 Hartree
2	F1 Val(2s)	1.951863780	-1.122062389 Hartree
3	F1 Ryd(3s)	0.000522865	1.840219879 Hartree
4	F1 Ryd(4s)	0.000020350	3.427315850 Hartree
5	F1 Val(2p)	1.993000836	-0.416140364 Hartree
6	F1 Ryd(3p)	0.000086486	1.203238194 Hartree
7	F1 Val(2p)	1.993000836	-0.416140364 Hartree
8	F1 Ryd(3p)	0.000086486	1.203238194 Hartree
9	F1 Val(2p)	1.428475089	-0.411704128 Hartree
10	F1 Ryd(3p)	0.000137681	1.394526220 Hartree
11	F1 Ryd(3d)	0.000000021	1.834604477 Hartree
12	F1 Ryd(3d)	0.001545787	1.860627167 Hartree
13	F1 Ryd(3d)	0.001545787	1.860627167 Hartree
14	F1 Ryd(3d)	0.000000021	1.834605364 Hartree
15	F1 Ryd(3d)	0.003715042	2.001090041 Hartree
16	Br2 Cor(2s)	1.999999928	-50.476300401 Hartree
17	Br2 Cor(1s)	2.000000000	-474.545860473 Hartree
18	Br2 Cor(3s)	1.999971547	-28.524634995 Hartree
19	Br2 Val(4s)	1.948134977	-0.785203670 Hartree
20	Br2 Ryd(5s)	0.003931365	0.325076770 Hartree
21	Br2 Ryd(6s)	0.000013049	1.690446356 Hartree
22	Br2 Ryd(7s)	0.000000552	8.856212185 Hartree
23	Br2 Ryd(8s)	0.000000197	71.226927112 Hartree
24	Br2 Cor(2p)	1.999999903	-19.662102656 Hartree
25	Br2 Cor(3p)	1.999999300	-43.380811009 Hartree
26	Br2 Val(4p)	1.999296471	-0.328680265 Hartree
27	Br2 Ryd(5p)	0.000404390	0.481626868 Hartree
28	Br2 Cor(2p)	1.999999903	-19.662102656 Hartree
29	Br2 Cor(3p)	1.999999300	-43.380811009 Hartree
30	Br2 Val(4p)	1.999296471	-0.328680265 Hartree
31	Br2 Ryd(5p)	0.000404390	0.481626868 Hartree
32	Br2 Cor(2p)	1.999999382	-19.683610409 Hartree
33	Br2 Cor(3p)	1.999962047	-43.388796199 Hartree
34	Br2 Val(4p)	0.655711438	-0.267576053 Hartree
35	Br2 Ryd(5p)	0.005530245	0.510903548 Hartree
36	Br2 Cor(3d)	1.999999434	-2.699999061 Hartree
37	Br2 Ryd(4d)	0.000000545	0.441175357 Hartree
38	Br2 Cor(3d)	1.999998415	-2.718330208 Hartree
39	Br2 Ryd(4d)	0.005668411	0.524682491 Hartree
40	Br2 Cor(3d)	1.999998415	-2.718330208 Hartree
41	Br2 Ryd(4d)	0.005668411	0.524682491 Hartree
42	Br2 Cor(3d)	1.999999461	-2.699894657 Hartree
43	Br2 Ryd(4d)	0.000000518	0.441237062 Hartree
44	Br2 Cor(3d)	1.999979746	-2.724587045 Hartree
45	Br2 Ryd(4d)	0.002031433	0.841869865 Hartree

Natural Hybrid Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)F1 s(100.00%)	1.999999287	-24.723854392 Hartree
2	CR(1)Br2 s(100.00%)	1.999999928	-50.476300401 Hartree
3	CR(2)Br2 s(100.00%)	2.000000000	-474.545860473 Hartree
4	CR(3)Br2 s(100.00%)	1.999971547	-28.524634995 Hartree
5	CR(4)Br2 s(0.00%)p1.00(100.00%)	1.999999903	-19.662102656 Hartree
6	CR(5)Br2 s(0.00%)p1.00(100.00%)	1.999999300	-43.380811009 Hartree
7	CR(6)Br2 s(0.00%)p1.00(100.00%)	1.999999903	-19.662102656 Hartree
8	CR(7)Br2 s(0.00%)p1.00(100.00%)	1.999999300	-43.380811009 Hartree
9	CR(8)Br2 s(0.00%)p1.00(100.00%)	1.999999382	-19.683610409 Hartree
10	CR(9)Br2 s(0.00%)p1.00(100.00%)	1.999962047	-43.388796199 Hartree
11	CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999434	-2.699999061 Hartree
12	CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998415	-2.718330208 Hartree
13	CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998415	-2.718330208 Hartree
14	CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999461	-2.699894657 Hartree
15	CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999979746	-2.724587045 Hartree
16	LP(1)F1 s(92.28%)p0.08(7.71%)d0.00(0.00%)	1.999787279	-1.055004453 Hartree
17	LP(2)F1 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.994345251	-0.417030726 Hartree
18	LP(3)F1 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.994345251	-0.417030726 Hartree
19	LP(1)Br2 s(96.29%)p0.04(3.71%)d0.00(0.00%)	1.999931076	-0.777240211 Hartree
20	LP(2)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999713776	-0.328844088 Hartree
21	LP(3)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999713776	-0.328844088 Hartree
22	BD(1)F1(Br2) 1s(7.72%)p11.92(92.02%)d0.03(0.26%)	1.384814511	-0.480296399 Hartree
23	BD(1)Br2(F1) 2s(4.26%)p22.39(95.41%)d0.08(0.32%)	0.615186937	-0.262013424 Hartree
24	RY(1)F1 s(0.00%)p1.00(29.99%)d2.33(70.01%)	0.000287682	1.630003788 Hartree
25	RY(2)F1 s(0.00%)p1.00(29.99%)d2.33(70.01%)	0.000287682	1.630003788 Hartree
26	RY(3)F1 s(27.97%)p2.10(58.74%)d0.48(13.29%)	0.000080132	1.739021313 Hartree
27	RY(4)F1 s(5.09%)p1.83(9.34%)d16.80(85.56%)	0.000035835	2.148979696 Hartree
28	RY(5)F1 s(92.19%)p0.08(7.13%)d0.01(0.68%)	0.000015879	1.606678507 Hartree
29	RY(6)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000021	1.834604477 Hartree
30	RY(7)F1 s(0.00%)p1.00(70.08%)d0.43(29.92%)	0.000000176	1.434751935 Hartree
31	RY(8)F1 s(0.00%)p1.00(70.08%)d0.43(29.92%)	0.000000176	1.434751935 Hartree
32	RY(9)F1 s(74.74%)p0.34(25.05%)d0.00(0.21%)	0.000001170	3.170006808 Hartree
33	RY(10)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000021	1.834605364 Hartree
34	RY(1)Br2 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.005654937	0.521746041 Hartree
35	RY(2)Br2 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.005654937	0.521746041 Hartree
36	RY(3)Br2 s(64.64%)p0.40(26.06%)d0.14(9.30%)	0.000213693	0.603971761 Hartree
37	RY(4)Br2 s(30.06%)p0.29(8.80%)d2.03(61.14%)	0.000013712	1.208420575 Hartree
38	RY(5)Br2 s(73.52%)p0.01(1.05%)d0.35(25.43%)	0.000007370	1.869717422 Hartree
39	RY(6)Br2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.000000559	0.484727141 Hartree
40	RY(7)Br2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.000000559	0.484727141 Hartree
41	RY(8)Br2 s(41.56%)p1.39(57.58%)d0.02(0.87%)	0.000000310	5.577981222 Hartree
42	RY(9)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000545	0.441175357 Hartree
43	RY(10)Br2 s(90.46%)p0.08(6.97%)d0.03(2.57%)	0.000000012	25.569345482 Hartree
44	RY(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000518	0.441237062 Hartree
45	RY(12)Br2 s(99.22%)p0.00(0.41%)d0.00(0.37%)	0.000000146	48.608473288 Hartree

Natural Bond Orbitals

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)F1	203	1.999999287	-24.723854392 Hartree
2	CR(1)Br2	204	1.999999928	-50.476300401 Hartree
3	CR(2)Br2	205	2.000000000	-474.545860473 Hartree
4	CR(3)Br2	206	1.999971547	-28.524634995 Hartree
5	CR(4)Br2	207	1.999999903	-19.662102656 Hartree
6	CR(5)Br2	208	1.999999300	-43.380811009 Hartree
7	CR(6)Br2	209	1.999999903	-19.662102656 Hartree
8	CR(7)Br2	210	1.999999300	-43.380811009 Hartree
9	CR(8)Br2	211	1.999999382	-19.683610409 Hartree
10	CR(9)Br2	212	1.999962047	-43.388796199 Hartree
11	CR(10)Br2	213	1.999999434	-2.699999061 Hartree
12	CR(11)Br2	214	1.999998415	-2.718330208 Hartree
13	CR(12)Br2	215	1.999998415	-2.718330208 Hartree
14	CR(13)Br2	216	1.999999461	-2.699894657 Hartree
15	CR(14)Br2	217	1.999979746	-2.724587045 Hartree
16	LP(1)F1	218	1.999787279	-1.055004453 Hartree
17	LP(2)F1	219	1.994345251	-0.417030726 Hartree
18	LP(3)F1	220	1.994345251	-0.417030726 Hartree
19	LP(1)Br2	221	1.999931076	-0.777240211 Hartree
20	LP(2)Br2	222	1.999713776	-0.328844088 Hartree
21	LP(3)Br2	223	1.999713776	-0.328844088 Hartree
22	BD(1)F1-Br2	224, 225	2.000000000	-0.654499735 Hartree
23	BD*(1)F1-Br2		0.000001448	-0.087810089 Hartree
24	RY(1)F1	226	0.000287682	1.630003788 Hartree
25	RY(2)F1	227	0.000287682	1.630003788 Hartree
26	RY(3)F1	228	0.000080132	1.739021313 Hartree
27	RY(4)F1	229	0.000035835	2.148979696 Hartree
28	RY(5)F1	230	0.000015879	1.606678507 Hartree
29	RY(6)F1	231	0.000000021	1.834604477 Hartree
30	RY(7)F1	232	0.000000176	1.434751935 Hartree
31	RY(8)F1	233	0.000000176	1.434751935 Hartree
32	RY(9)F1	234	0.000001170	3.170006808 Hartree
33	RY(10)F1	235	0.000000021	1.834605364 Hartree
34	RY(1)Br2	236	0.005654937	0.521746041 Hartree
35	RY(2)Br2	237	0.005654937	0.521746041 Hartree
36	RY(3)Br2	238	0.000213693	0.603971761 Hartree
37	RY(4)Br2	239	0.000013712	1.208420575 Hartree
38	RY(5)Br2	240	0.000007370	1.869717422 Hartree
39	RY(6)Br2	241	0.000000559	0.484727141 Hartree
40	RY(7)Br2	242	0.000000559	0.484727141 Hartree
41	RY(8)Br2	243	0.000000310	5.577981222 Hartree
42	RY(9)Br2	244	0.000000545	0.441175357 Hartree
43	RY(10)Br2	245	0.000000012	25.569345482 Hartree
44	RY(11)Br2	246	0.000000518	0.441237062 Hartree
45	RY(12)Br2	247	0.000000146	48.608473288 Hartree

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