WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	BF3
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-324.55324012 Hartree
Dipole Moment	0.0000 Debye
Server	batch (498884)
CPU time	2.5 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-24.73012 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	-0.59712 Hartree
9	E'	2	-0.55890 Hartree
10	E'	2	-0.55890 Hartree
11	A2"	2	-0.52068 Hartree
12	E'	2	-0.45539 Hartree
13	E'	2	-0.45539 Hartree
14	E"	2	-0.44515 Hartree
15	E"	2	-0.44515 Hartree
16	A2'	2	-0.41409 Hartree
17	A2"	0	0.03592 Hartree
18	A1'	0	0.09056 Hartree
19	E'	0	0.25017 Hartree
20	E'	0	0.25017 Hartree
21	A2"	0	0.36100 Hartree
22	E'	0	0.50322 Hartree
23	E'	0	0.50322 Hartree
24	A1'	0	0.52937 Hartree
25	E'	0	1.05728 Hartree
26	E'	0	1.05728 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	1.30145 Hartree
33	E'	0	1.30189 Hartree
34	E'	0	1.30189 Hartree
35	A2"	0	1.38243 Hartree
36	A1'	0	1.39188 Hartree
37	E'	0	1.58447 Hartree
38	E'	0	1.58447 Hartree
39	A1'	0	1.76889 Hartree
40	E'	0	1.79051 Hartree
41	E'	0	1.79051 Hartree
42	E"	0	1.79485 Hartree
43	E"	0	1.79485 Hartree
44	A1"	0	1.81549 Hartree
45	E'	0	1.86924 Hartree
46	E'	0	1.86924 Hartree
47	A2'	0	1.93036 Hartree
48	A1'	0	2.00974 Hartree
49	A2"	0	2.12092 Hartree
50	E"	0	2.48140 Hartree
51	E"	0	2.48140 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	3.34411 Hartree
57	A1'	0	3.52138 Hartree
58	A1'	0	4.42642 Hartree
59	E'	0	4.44427 Hartree
60	E'	0	4.44427 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	B	1.43861
2	F	-0.47954
3	F	-0.47954
4	F	-0.47954

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	B1 Cor(1S)	1.999961954	-6.858798446 Hartree
2	B1 Val(2S)	0.426359528	0.063552230 Hartree
3	B1 Ryd(4S)	0.001131896	3.202894740 Hartree
4	B1 Ryd(3S)	0.000000616	0.718847315 Hartree
5	B1 Val(2p)	0.365235694	0.162677812 Hartree
6	B1 Ryd(3p)	0.012269915	0.428036430 Hartree
7	B1 Val(2p)	0.365235694	0.162677812 Hartree
8	B1 Ryd(3p)	0.012269915	0.428036430 Hartree
9	B1 Val(2p)	0.364636286	-0.046606916 Hartree
10	B1 Ryd(3p)	0.001803689	0.354027019 Hartree
11	B1 Ryd(3d)	0.003970943	2.171604874 Hartree
12	B1 Ryd(3d)	0.002132157	1.589006452 Hartree
13	B1 Ryd(3d)	0.002132157	1.589006452 Hartree
14	B1 Ryd(3d)	0.003970943	2.171604874 Hartree
15	B1 Ryd(3d)	0.000274527	1.852342820 Hartree
16	F2 Cor(1S)	1.999954380	-24.459886288 Hartree
17	F2 Val(2S)	1.868684814	-1.335683536 Hartree
18	F2 Ryd(3S)	0.000369557	2.460526500 Hartree
19	F2 Ryd(4S)	0.000061270	3.470673613 Hartree
20	F2 Val(2p)	1.940288615	-0.430716858 Hartree
21	F2 Ryd(3p)	0.000043450	1.402939892 Hartree
22	F2 Val(2p)	1.786575426	-0.474946137 Hartree
23	F2 Ryd(3p)	0.000601092	1.736466886 Hartree
24	F2 Val(2p)	1.873963934	-0.432726114 Hartree
25	F2 Ryd(3p)	0.000184466	1.277084531 Hartree
26	F2 Ryd(3d)	0.002092045	2.112225663 Hartree
27	F2 Ryd(3d)	0.000030375	1.818359434 Hartree
28	F2 Ryd(3d)	0.002253129	2.044193297 Hartree
29	F2 Ryd(3d)	0.003444046	2.332245118 Hartree
30	F2 Ryd(3d)	0.000991430	1.993186710 Hartree
31	F3 Cor(1S)	1.999954380	-24.459886288 Hartree
32	F3 Val(2S)	1.868684814	-1.335683536 Hartree
33	F3 Ryd(3S)	0.000369557	2.460526500 Hartree
34	F3 Ryd(4S)	0.000061270	3.470673613 Hartree
35	F3 Val(2p)	1.825003723	-0.463888818 Hartree
36	F3 Ryd(3p)	0.000461681	1.653085138 Hartree
37	F3 Val(2p)	1.901860318	-0.441774178 Hartree
38	F3 Ryd(3p)	0.000182861	1.486321641 Hartree
39	F3 Val(2p)	1.873963934	-0.432726114 Hartree
40	F3 Ryd(3p)	0.000184466	1.277084531 Hartree
41	F3 Ryd(3d)	0.003106045	2.277240254 Hartree
42	F3 Ryd(3d)	0.001697440	1.987734832 Hartree
43	F3 Ryd(3d)	0.000586064	1.874817900 Hartree
44	F3 Ryd(3d)	0.002430045	2.167230526 Hartree
45	F3 Ryd(3d)	0.000991430	1.993186710 Hartree
46	F4 Cor(1S)	1.999954380	-24.459886288 Hartree
47	F4 Val(2S)	1.868684814	-1.335683536 Hartree
48	F4 Ryd(3S)	0.000369557	2.460526500 Hartree
49	F4 Ryd(4S)	0.000061270	3.470673613 Hartree
50	F4 Val(2p)	1.825003723	-0.463888818 Hartree
51	F4 Ryd(3p)	0.000461681	1.653085138 Hartree
52	F4 Val(2p)	1.901860318	-0.441774178 Hartree
53	F4 Ryd(3p)	0.000182861	1.486321641 Hartree
54	F4 Val(2p)	1.873963934	-0.432726114 Hartree
55	F4 Ryd(3p)	0.000184466	1.277084531 Hartree
56	F4 Ryd(3d)	0.003106045	2.277240254 Hartree
57	F4 Ryd(3d)	0.001697440	1.987734832 Hartree
58	F4 Ryd(3d)	0.000586064	1.874817900 Hartree
59	F4 Ryd(3d)	0.002430045	2.167230526 Hartree
60	F4 Ryd(3d)	0.000991430	1.993186710 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)B1(F2) 1s(33.32%)p1.99(66.16%)d0.02(0.52%)	0.384907290	0.173368375 Hartree
2	BD(1)F2(B1) 2s(37.79%)p1.64(61.98%)d0.01(0.22%)	1.669198287	-0.818164808 Hartree
3	BD(1)B1(F3) 1s(33.32%)p1.99(66.16%)d0.02(0.52%)	0.384907290	0.173368375 Hartree
4	BD(1)F3(B1) 3s(37.79%)p1.64(61.98%)d0.01(0.22%)	1.669198287	-0.818164808 Hartree
5	BD(1)B1(F4) 1s(33.32%)p1.99(66.16%)d0.02(0.52%)	0.384907290	0.173368375 Hartree
6	BD(1)F4(B1) 4s(37.79%)p1.64(61.98%)d0.01(0.22%)	1.669198287	-0.818164808 Hartree
7	CR(1)B1 s(100.00%)	1.999961955	-6.858803677 Hartree
8	CR(1)F2 s(100.00%)	1.999954222	-24.460405842 Hartree
9	CR(1)F3 s(100.00%)	1.999954222	-24.460405842 Hartree
10	CR(1)F4 s(100.00%)	1.999954222	-24.460405842 Hartree
11	LP*(1)B1 s(0.00%)p1.00(100.00%)	0.366439975	-0.055066337 Hartree
12	LP(1)F2 s(62.18%)p0.61(37.79%)d0.00(0.03%)	1.990642793	-0.993898407 Hartree
13	LP(2)F2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.942353434	-0.431911255 Hartree
14	LP(3)F2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.876283977	-0.434182600 Hartree
15	LP(1)F3 s(62.18%)p0.61(37.79%)d0.00(0.03%)	1.990642793	-0.993898407 Hartree
16	LP(2)F3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.942353434	-0.431911255 Hartree
17	LP(3)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.876283977	-0.434182600 Hartree
18	LP(1)F4 s(62.18%)p0.61(37.79%)d0.00(0.03%)	1.990642793	-0.993898407 Hartree
19	LP(2)F4 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.942353434	-0.431911255 Hartree
20	LP(3)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.876283977	-0.434182600 Hartree
21	RY*(1)B1 s(0.00%)p1.00(82.43%)d0.21(17.57%)	0.015779327	0.757734179 Hartree
22	RY*(2)B1 s(0.00%)p1.00(82.43%)d0.21(17.57%)	0.015779327	0.757734179 Hartree
23	RY*(3)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.002132157	1.589006452 Hartree
24	RY*(4)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.002132157	1.589006452 Hartree
25	RY*(5)B1 s(0.00%)p1.00(18.33%)d4.45(81.67%)	0.001608434	1.782855563 Hartree
26	RY*(6)B1 s(0.00%)p1.00(18.33%)d4.45(81.67%)	0.001608434	1.782855563 Hartree
27	RY*(7)B1 s(93.87%)p0.00(0.00%)d0.07(6.13%)	0.001219173	3.224419375 Hartree
28	RY*(8)B1 s(100.00%)	0.000000616	0.718760445 Hartree
29	RY*(9)B1 s(0.00%)p1.00(100.00%)	-0.000000000	0.362486439 Hartree
30	RY*(10)B1 s(6.18%)p0.00(0.00%)d15.18(93.82%)	0.000002490	1.817816140 Hartree
31	RY*(1)F2 s(36.44%)p1.42(51.85%)d0.32(11.71%)	0.000603727	2.550870747 Hartree
32	RY*(2)F2 s(59.59%)p0.53(31.79%)d0.14(8.62%)	0.000261150	1.812600642 Hartree
33	RY*(3)F2 s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.000117551	1.262947993 Hartree
34	RY*(4)F2 s(0.00%)p1.00(25.95%)d2.85(74.05%)	0.000066132	2.095285234 Hartree
35	RY*(5)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000030375	1.818359434 Hartree
36	RY*(6)F2 s(98.30%)p0.02(1.52%)d0.00(0.18%)	0.000004164	3.803259455 Hartree
37	RY*(7)F2 s(0.00%)p1.00(74.16%)d0.35(25.84%)	0.000004543	1.421074718 Hartree
38	RY*(8)F2 s(1.79%)p6.18(11.05%)d48.74(87.17%)	0.000012992	1.893889403 Hartree
39	RY*(9)F2 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.000000000	2.059786321 Hartree
40	RY*(10)F2 s(3.90%)p1.03(4.04%)d23.59(92.06%)	0.000004680	1.934431677 Hartree
41	RY*(1)F3 s(36.44%)p1.42(51.85%)d0.32(11.71%)	0.000603727	2.550870747 Hartree
42	RY*(2)F3 s(59.59%)p0.53(31.79%)d0.14(8.62%)	0.000261150	1.812600642 Hartree
43	RY*(3)F3 s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.000117551	1.262947993 Hartree
44	RY*(4)F3 s(0.00%)p1.00(25.95%)d2.85(74.05%)	0.000066132	2.095285234 Hartree
45	RY*(5)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000030375	1.818359434 Hartree
46	RY*(6)F3 s(1.42%)p11.25(15.98%)d58.16(82.60%)	0.000012808	1.858638154 Hartree
47	RY*(7)F3 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.000000000	2.059786321 Hartree
48	RY*(8)F3 s(0.11%)p99.99(69.86%)d99.99(30.03%)	0.000005149	1.453359506 Hartree
49	RY*(9)F3 s(98.37%)p0.01(1.36%)d0.00(0.26%)	0.000004199	3.811447369 Hartree
50	RY*(10)F3 s(4.09%)p0.87(3.56%)d22.59(92.36%)	0.000004223	1.929210222 Hartree
51	RY*(1)F4 s(36.44%)p1.42(51.85%)d0.32(11.71%)	0.000603727	2.550870747 Hartree
52	RY*(2)F4 s(59.59%)p0.53(31.79%)d0.14(8.62%)	0.000261150	1.812600642 Hartree
53	RY*(3)F4 s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.000117551	1.262947993 Hartree
54	RY*(4)F4 s(0.00%)p1.00(25.95%)d2.85(74.05%)	0.000066132	2.095285234 Hartree
55	RY*(5)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000030375	1.818359434 Hartree
56	RY*(6)F4 s(1.42%)p11.25(15.98%)d58.16(82.60%)	0.000012808	1.858638154 Hartree
57	RY*(7)F4 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.000000000	2.059786321 Hartree
58	RY*(8)F4 s(0.11%)p99.99(69.86%)d99.99(30.03%)	0.000005149	1.453359506 Hartree
59	RY*(9)F4 s(98.37%)p0.01(1.36%)d0.00(0.26%)	0.000004199	3.811447369 Hartree
60	RY*(10)F4 s(4.09%)p0.87(3.56%)d22.59(92.36%)	0.000004223	1.929210222 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)B1-F2	115, 116	1.996664829	-1.078456172 Hartree
2	BD(1)B1-F3	117, 118	1.996664829	-1.078456172 Hartree
3	BD(1)B1-F4	119, 120	1.996664829	-1.078456173 Hartree
4	CR(1)B1	121	1.999961955	-6.858803677 Hartree
5	CR(1)F2	122	1.999954222	-24.460405842 Hartree
6	CR(1)F3	123	1.999954221	-24.460405829 Hartree
7	CR(1)F4	124	1.999954222	-24.460405842 Hartree
8	LP*(1)B1	125	0.366439975	-0.055066337 Hartree
9	LP(1)F2	126	1.990642793	-0.993898407 Hartree
10	LP(2)F2	127	1.942353434	-0.431911255 Hartree
11	LP(3)F2	128	1.876283977	-0.434182600 Hartree
12	LP(1)F3	129	1.990642792	-0.993898406 Hartree
13	LP(2)F3	130	1.942353434	-0.431911255 Hartree
14	LP(3)F3	131	1.876283977	-0.434182600 Hartree
15	LP(1)F4	132	1.990642793	-0.993898407 Hartree
16	LP(2)F4	133	1.942353434	-0.431911255 Hartree
17	LP(3)F4	134	1.876283977	-0.434182600 Hartree
18	RY*(1)B1	135	0.015779327	0.757734179 Hartree
19	RY*(2)B1	136	0.015779327	0.757734179 Hartree
20	RY*(3)B1	137	0.002132157	1.589006452 Hartree
21	RY*(4)B1	138	0.002132157	1.589006452 Hartree
22	RY*(5)B1	139	0.001608434	1.782855563 Hartree
23	RY*(6)B1	140	0.001608434	1.782855563 Hartree
24	RY*(7)B1	141	0.001219173	3.224419375 Hartree
25	RY*(8)B1	142	0.000000616	0.718760445 Hartree
26	RY*(9)B1	143	-0.000000000	0.362486439 Hartree
27	RY*(10)B1	144	0.000002490	1.817816140 Hartree
28	RY*(1)F2	145	0.000603727	2.550870747 Hartree
29	RY*(2)F2	146	0.000261150	1.812600642 Hartree
30	RY*(3)F2	147	0.000117551	1.262947993 Hartree
31	RY*(4)F2	148	0.000066132	2.095285234 Hartree
32	RY*(5)F2	149	0.000030375	1.818359434 Hartree
33	RY*(6)F2	150	0.000004164	3.803259455 Hartree
34	RY*(7)F2	151	0.000004543	1.421074718 Hartree
35	RY*(8)F2	152	0.000012992	1.893889403 Hartree
36	RY*(9)F2	153	0.000000000	2.059786321 Hartree
37	RY*(10)F2	154	0.000004680	1.934431677 Hartree
38	RY*(1)F3	155	0.000603727	2.550870747 Hartree
39	RY*(2)F3	156	0.000261150	1.812600642 Hartree
40	RY*(3)F3	157	0.000117551	1.262947993 Hartree
41	RY*(4)F3	158	0.000066132	2.095285234 Hartree
42	RY*(5)F3	159	0.000030375	1.818359434 Hartree
43	RY*(6)F3	160	0.000012808	1.858638154 Hartree
44	RY*(7)F3	161	0.000000000	2.059786321 Hartree
45	RY*(8)F3	162	0.000005149	1.453359506 Hartree
46	RY*(9)F3	163	0.000004199	3.811447369 Hartree
47	RY*(10)F3	164	0.000004223	1.929210222 Hartree
48	RY*(1)F4	165	0.000603727	2.550870747 Hartree
49	RY*(2)F4	166	0.000261150	1.812600642 Hartree
50	RY*(3)F4	167	0.000117551	1.262947993 Hartree
51	RY*(4)F4	168	0.000066132	2.095285234 Hartree
52	RY*(5)F4	169	0.000030375	1.818359434 Hartree
53	RY*(6)F4	170	0.000012808	1.858638154 Hartree
54	RY*(7)F4	171	0.000000000	2.059786321 Hartree
55	RY*(8)F4	172	0.000005149	1.453359506 Hartree
56	RY*(9)F4	173	0.000004199	3.811447369 Hartree
57	RY*(10)F4	174	0.000004223	1.929210222 Hartree
58	BD*(1)B1-F2		0.057440748	0.433659740 Hartree
59	BD*(1)B1-F3		0.057440748	0.433659740 Hartree
60	BD*(1)B1-F4		0.057440748	0.433659740 Hartree

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