WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	BF3
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-324.553221908 Hartree
Dipole Moment	0.0000 Debye
Server	batch (294254)
CPU time	1.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	B	0.646172
2	F	-0.215391
3	F	-0.215391
4	F	-0.215391

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-24.73011 Hartree
2	E'	2	-24.73011 Hartree
3	E'	2	-24.73011 Hartree
4	A1'	2	-6.91297 Hartree
5	A1'	2	-1.26191 Hartree
6	E'	2	-1.22376 Hartree
7	E'	2	-1.22376 Hartree
8	A1'	2	-0.59711 Hartree
9	E'	2	-0.55890 Hartree
10	E'	2	-0.55890 Hartree
11	A2"	2	-0.52067 Hartree
12	E'	2	-0.45538 Hartree
13	E'	2	-0.45538 Hartree
14	E"	2	-0.44515 Hartree
15	E"	2	-0.44515 Hartree
16	A2'	2	-0.41408 Hartree
17	A2"	0	0.03592 Hartree
18	A1'	0	0.09056 Hartree
19	E'	0	0.25016 Hartree
20	E'	0	0.25016 Hartree
21	A2"	0	0.36101 Hartree
22	E'	0	0.50321 Hartree
23	E'	0	0.50321 Hartree
24	A1'	0	0.52937 Hartree
25	E'	0	1.05729 Hartree
26	E'	0	1.05729 Hartree
27	A1'	0	1.06505 Hartree
28	E"	0	1.10279 Hartree
29	E"	0	1.10279 Hartree
30	E"	0	1.27165 Hartree
31	E"	0	1.27165 Hartree
32	A2'	0	1.30148 Hartree
33	E'	0	1.30191 Hartree
34	E'	0	1.30191 Hartree
35	A2"	0	1.38243 Hartree
36	A1'	0	1.39187 Hartree
37	E'	0	1.58446 Hartree
38	E'	0	1.58446 Hartree
39	A1'	0	1.76890 Hartree
40	E'	0	1.79050 Hartree
41	E'	0	1.79050 Hartree
42	E"	0	1.79485 Hartree
43	E"	0	1.79485 Hartree
44	A1"	0	1.81549 Hartree
45	E'	0	1.86920 Hartree
46	E'	0	1.86920 Hartree
47	A2'	0	1.93036 Hartree
48	A1'	0	2.00972 Hartree
49	A2"	0	2.12092 Hartree
50	E"	0	2.48141 Hartree
51	E"	0	2.48141 Hartree
52	E'	0	2.83773 Hartree
53	E'	0	2.83773 Hartree
54	E'	0	3.06016 Hartree
55	E'	0	3.06016 Hartree
56	A1'	0	3.34412 Hartree
57	A1'	0	3.52138 Hartree
58	A1'	0	4.42658 Hartree
59	E'	0	4.44437 Hartree
60	E'	0	4.44437 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	B	1.44098
2	F	-0.48033
3	F	-0.48033
4	F	-0.48033

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	B1 Cor(1s)	1.999987102	-6.912906955 Hartree
2	B1 Val(2s)	0.428798660	0.078409068 Hartree
3	B1 Ryd(3s)	0.001042775	3.070971431 Hartree
4	B1 Ryd(4s)	0.000001348	1.450220636 Hartree
5	B1 Val(2p)	0.362767620	0.189017478 Hartree
6	B1 Ryd(3p)	0.013394071	0.457495167 Hartree
7	B1 Val(2p)	0.362767620	0.189017478 Hartree
8	B1 Ryd(3p)	0.013394071	0.457495167 Hartree
9	B1 Val(2p)	0.363236367	-0.044800819 Hartree
10	B1 Ryd(3p)	0.002039342	0.356973936 Hartree
11	B1 Ryd(3d)	0.003643644	2.368022825 Hartree
12	B1 Ryd(3d)	0.002081173	1.755964878 Hartree
13	B1 Ryd(3d)	0.002081173	1.755964878 Hartree
14	B1 Ryd(3d)	0.003643644	2.368022825 Hartree
15	B1 Ryd(3d)	0.000141209	1.979638606 Hartree
16	F2 Cor(1s)	1.999998654	-24.730083333 Hartree
17	F2 Val(2s)	1.869915462	-1.084563701 Hartree
18	F2 Ryd(3s)	0.000700937	2.345672529 Hartree
19	F2 Ryd(4s)	0.000043233	3.616917431 Hartree
20	F2 Val(2p)	1.939873986	-0.430808400 Hartree
21	F2 Ryd(3p)	0.000141244	1.369789933 Hartree
22	F2 Val(2p)	1.784202496	-0.461615130 Hartree
23	F2 Ryd(3p)	0.000214439	1.608264802 Hartree
24	F2 Val(2p)	1.873908590	-0.432664463 Hartree
25	F2 Ryd(3p)	0.000246045	1.260845783 Hartree
26	F2 Ryd(3d)	0.002455024	2.010202605 Hartree
27	F2 Ryd(3d)	0.000045659	1.807181315 Hartree
28	F2 Ryd(3d)	0.002653688	1.958664924 Hartree
29	F2 Ryd(3d)	0.004602201	2.222448626 Hartree
30	F2 Ryd(3d)	0.001325069	1.943613253 Hartree
31	F3 Cor(1s)	1.999998654	-24.730083333 Hartree
32	F3 Val(2s)	1.869915462	-1.084563701 Hartree
33	F3 Ryd(3s)	0.000700937	2.345672529 Hartree
34	F3 Ryd(4s)	0.000043233	3.616917431 Hartree
35	F3 Val(2p)	1.823120368	-0.453913447 Hartree
36	F3 Ryd(3p)	0.000196141	1.548646085 Hartree
37	F3 Val(2p)	1.900956114	-0.438510083 Hartree
38	F3 Ryd(3p)	0.000159543	1.429408650 Hartree
39	F3 Val(2p)	1.873908590	-0.432664463 Hartree
40	F3 Ryd(3p)	0.000246045	1.260845783 Hartree
41	F3 Ryd(3d)	0.004065407	2.169387121 Hartree
42	F3 Ryd(3d)	0.002001681	1.920794022 Hartree
43	F3 Ryd(3d)	0.000697666	1.845052217 Hartree
44	F3 Ryd(3d)	0.002991818	2.063264110 Hartree
45	F3 Ryd(3d)	0.001325069	1.943613253 Hartree
46	F4 Cor(1s)	1.999998654	-24.730083333 Hartree
47	F4 Val(2s)	1.869915462	-1.084563701 Hartree
48	F4 Ryd(3s)	0.000700937	2.345672529 Hartree
49	F4 Ryd(4s)	0.000043233	3.616917431 Hartree
50	F4 Val(2p)	1.823120368	-0.453913447 Hartree
51	F4 Ryd(3p)	0.000196141	1.548646085 Hartree
52	F4 Val(2p)	1.900956114	-0.438510083 Hartree
53	F4 Ryd(3p)	0.000159543	1.429408650 Hartree
54	F4 Val(2p)	1.873908590	-0.432664463 Hartree
55	F4 Ryd(3p)	0.000246045	1.260845783 Hartree
56	F4 Ryd(3d)	0.004065407	2.169387121 Hartree
57	F4 Ryd(3d)	0.002001681	1.920794022 Hartree
58	F4 Ryd(3d)	0.000697666	1.845052217 Hartree
59	F4 Ryd(3d)	0.002991818	2.063264110 Hartree
60	F4 Ryd(3d)	0.001325069	1.943613253 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)B1 s(100.00%)	1.999987102	-6.912906955 Hartree
2	CR(1)F2 s(100.00%)	1.999998654	-24.730083333 Hartree
3	CR(1)F3 s(100.00%)	1.999998654	-24.730083333 Hartree
4	CR(1)F4 s(100.00%)	1.999998654	-24.730083333 Hartree
5	LP(1)F2 s(62.63%)p0.60(37.34%)d0.00(0.03%)	1.990444631	-0.836136404 Hartree
6	LP(2)F2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.942238488	-0.431894706 Hartree
7	LP(3)F2 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.876585085	-0.434152918 Hartree
8	LP(1)F3 s(62.63%)p0.60(37.34%)d0.00(0.03%)	1.990444631	-0.836136404 Hartree
9	LP(2)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.942238488	-0.431894706 Hartree
10	LP(1)F4 s(62.63%)p0.60(37.34%)d0.00(0.03%)	1.990444631	-0.836136404 Hartree
11	LP(2)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.942238488	-0.431894706 Hartree
12	LP(3)F4 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.876585085	-0.434152918 Hartree
13	BD(1)B1(F2) 1s(33.32%)p1.99(66.26%)d0.01(0.41%)	0.383787861	0.196371859 Hartree
14	BD(1)F2(B1) 2s(37.34%)p1.67(62.35%)d0.01(0.31%)	1.669814543	-0.713736034 Hartree
15	BD(1)B1(F3) 1s(0.00%)p1.00(99.08%)d0.01(0.92%)	0.361920387	-0.037516115 Hartree
16	BD(1)F3(B1) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.876583081	-0.434148789 Hartree
17	BD(2)B1(F3) 1s(33.32%)p1.99(66.26%)d0.01(0.41%)	0.383787861	0.196371859 Hartree
18	BD(2)F3(B1) 3s(37.34%)p1.67(62.35%)d0.01(0.31%)	1.669814543	-0.713736034 Hartree
19	BD(1)B1(F4) 1s(33.32%)p1.99(66.26%)d0.01(0.41%)	0.383787861	0.196371859 Hartree
20	BD(1)F4(B1) 4s(37.34%)p1.67(62.35%)d0.01(0.31%)	1.669814543	-0.713736034 Hartree
21	RY(1)B1 s(0.00%)p1.00(83.60%)d0.20(16.40%)	0.017145327	0.776916192 Hartree
22	RY(2)B1 s(0.00%)p1.00(83.60%)d0.20(16.40%)	0.017145327	0.776916192 Hartree
23	RY(3)B1 s(0.00%)p1.00(0.92%)d99.99(99.08%)	0.005436494	1.739241562 Hartree
24	RY(4)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.002081173	1.755964878 Hartree
25	RY(5)B1 s(0.00%)p1.00(17.00%)d4.88(83.00%)	0.001420758	1.987793731 Hartree
26	RY(6)B1 s(0.00%)p1.00(17.00%)d4.88(83.00%)	0.001420758	1.987793731 Hartree
27	RY(7)B1 s(96.26%)p0.00(0.00%)d0.04(3.74%)	0.001094798	3.096408186 Hartree
28	RY(8)B1 s(26.14%)p0.00(0.00%)d2.83(73.86%)	0.000003379	2.299688988 Hartree
29	RY(9)B1 s(77.62%)p0.00(0.00%)d0.29(22.38%)	0.000000733	1.093678084 Hartree
30	RY(10)B1 s(0.00%)p1.00(100.00%)	0.000000000	0.366412549 Hartree
31	RY(1)F2 s(83.84%)p0.16(13.15%)d0.04(3.01%)	0.000615383	2.448608341 Hartree
32	RY(2)F2 s(0.00%)p1.00(99.80%)d0.00(0.20%)	0.000223238	1.270892972 Hartree
33	RY(3)F2 s(0.00%)p1.00(59.53%)d0.68(40.47%)	0.000198476	1.767964818 Hartree
34	RY(4)F2 s(28.84%)p1.90(54.72%)d0.57(16.44%)	0.000110960	2.424497269 Hartree
35	RY(5)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000045659	1.807181315 Hartree
36	RY(6)F2 s(0.00%)p1.00(40.59%)d1.46(59.41%)	0.000033291	1.613114026 Hartree
37	RY(7)F2 s(64.64%)p0.29(18.82%)d0.26(16.53%)	0.000017337	2.361002904 Hartree
38	RY(8)F2 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.950106190 Hartree
39	RY(9)F2 s(9.08%)p1.47(13.33%)d8.55(77.59%)	0.000000133	1.797178147 Hartree
40	RY(10)F2 s(13.63%)p0.02(0.29%)d6.32(86.08%)	0.000000850	2.709323588 Hartree
41	RY(1)F3 s(83.84%)p0.16(13.15%)d0.04(3.01%)	0.000615383	2.448608341 Hartree
42	RY(2)F3 s(0.00%)p1.00(99.80%)d0.00(0.20%)	0.000225242	1.270888844 Hartree
43	RY(3)F3 s(0.00%)p1.00(59.53%)d0.68(40.47%)	0.000198476	1.767964818 Hartree
44	RY(4)F3 s(28.84%)p1.90(54.72%)d0.57(16.44%)	0.000110960	2.424497270 Hartree
45	RY(5)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000045659	1.807181315 Hartree
46	RY(6)F3 s(0.00%)p1.00(40.59%)d1.46(59.41%)	0.000033291	1.613114026 Hartree
47	RY(7)F3 s(64.64%)p0.29(18.82%)d0.26(16.53%)	0.000017337	2.361002904 Hartree
48	RY(8)F3 s(9.08%)p1.47(13.33%)d8.55(77.59%)	0.000000133	1.797178148 Hartree
49	RY(9)F3 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.950106190 Hartree
50	RY(10)F3 s(13.63%)p0.02(0.29%)d6.32(86.08%)	0.000000850	2.709323585 Hartree
51	RY(1)F4 s(83.84%)p0.16(13.15%)d0.04(3.01%)	0.000615383	2.448608341 Hartree
52	RY(2)F4 s(0.00%)p1.00(99.80%)d0.00(0.20%)	0.000223238	1.270892972 Hartree
53	RY(3)F4 s(0.00%)p1.00(59.53%)d0.68(40.47%)	0.000198476	1.767964818 Hartree
54	RY(4)F4 s(28.84%)p1.90(54.72%)d0.57(16.44%)	0.000110960	2.424497270 Hartree
55	RY(5)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000045659	1.807181315 Hartree
56	RY(6)F4 s(0.00%)p1.00(40.59%)d1.46(59.41%)	0.000033291	1.613114026 Hartree
57	RY(7)F4 s(64.64%)p0.29(18.82%)d0.26(16.53%)	0.000017337	2.361002904 Hartree
58	RY(8)F4 s(9.08%)p1.47(13.33%)d8.55(77.59%)	0.000000133	1.797178145 Hartree
59	RY(9)F4 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.950106190 Hartree
60	RY(10)F4 s(13.63%)p0.02(0.29%)d6.32(86.08%)	0.000000850	2.709323588 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)B1	433	1.999987102	-6.912906955 Hartree
2	CR(1)F2	434	1.999998654	-24.730083333 Hartree
3	CR(1)F3	435	1.999998654	-24.730083333 Hartree
4	CR(1)F4	436	1.999998654	-24.730083333 Hartree
5	LP(1)F2	437	1.990444631	-0.836136404 Hartree
6	LP(2)F2	438	1.942238488	-0.431894706 Hartree
7	LP(3)F2	439	1.876585085	-0.434152918 Hartree
8	LP(1)F3	440	1.990444631	-0.836136404 Hartree
9	LP(2)F3	441	1.942238488	-0.431894706 Hartree
10	LP(1)F4	442	1.990444631	-0.836136404 Hartree
11	LP(2)F4	443	1.942238488	-0.431894706 Hartree
12	LP(3)F4	444	1.876585085	-0.434152918 Hartree
13	BD(1)B1-F2	445, 446	1.996529485	-0.950430419 Hartree
14	BD(1)B1-F3	447, 448	1.999718856	-0.473528076 Hartree
15	BD(2)B1-F3	449, 450	1.996529485	-0.950430419 Hartree
16	BD(1)B1-F4	451, 452	1.996529485	-0.950430419 Hartree
17	BD*(1)B1-F2		0.057072919	0.433066244 Hartree
18	BD*(1)B1-F3		0.238784613	0.001863172 Hartree
19	BD*(2)B1-F3		0.057072919	0.433066244 Hartree
20	BD*(1)B1-F4		0.057072919	0.433066244 Hartree
21	RY(1)B1	453	0.017145327	0.776916192 Hartree
22	RY(2)B1	454	0.017145327	0.776916192 Hartree
23	RY(3)B1	455	0.005436494	1.739241562 Hartree
24	RY(4)B1	456	0.002081173	1.755964878 Hartree
25	RY(5)B1	457	0.001420758	1.987793731 Hartree
26	RY(6)B1	458	0.001420758	1.987793731 Hartree
27	RY(7)B1	459	0.001094798	3.096408186 Hartree
28	RY(8)B1	460	0.000003379	2.299688988 Hartree
29	RY(9)B1	461	0.000000733	1.093678084 Hartree
30	RY(10)B1	462	0.000000000	0.366412549 Hartree
31	RY(1)F2	463	0.000615383	2.448608341 Hartree
32	RY(2)F2	464	0.000223238	1.270892972 Hartree
33	RY(3)F2	465	0.000198476	1.767964818 Hartree
34	RY(4)F2	466	0.000110960	2.424497269 Hartree
35	RY(5)F2	467	0.000045659	1.807181315 Hartree
36	RY(6)F2	468	0.000033291	1.613114026 Hartree
37	RY(7)F2	469	0.000017337	2.361002904 Hartree
38	RY(8)F2	470	0.000000000	1.950106190 Hartree
39	RY(9)F2	471	0.000000133	1.797178147 Hartree
40	RY(10)F2	472	0.000000850	2.709323588 Hartree
41	RY(1)F3	473	0.000615383	2.448608341 Hartree
42	RY(2)F3	474	0.000225242	1.270888844 Hartree
43	RY(3)F3	475	0.000198476	1.767964818 Hartree
44	RY(4)F3	476	0.000110960	2.424497270 Hartree
45	RY(5)F3	477	0.000045659	1.807181315 Hartree
46	RY(6)F3	478	0.000033291	1.613114026 Hartree
47	RY(7)F3	479	0.000017337	2.361002904 Hartree
48	RY(8)F3	480	0.000000133	1.797178148 Hartree
49	RY(9)F3	481	0.000000000	1.950106190 Hartree
50	RY(10)F3	482	0.000000850	2.709323585 Hartree
51	RY(1)F4	483	0.000615383	2.448608341 Hartree
52	RY(2)F4	484	0.000223238	1.270892972 Hartree
53	RY(3)F4	485	0.000198476	1.767964818 Hartree
54	RY(4)F4	486	0.000110960	2.424497270 Hartree
55	RY(5)F4	487	0.000045659	1.807181315 Hartree
56	RY(6)F4	488	0.000033291	1.613114026 Hartree
57	RY(7)F4	489	0.000017337	2.361002904 Hartree
58	RY(8)F4	490	0.000000133	1.797178145 Hartree
59	RY(9)F4	491	0.000000000	1.950106190 Hartree
60	RY(10)F4	492	0.000000850	2.709323588 Hartree

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