WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClF2(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-659.286919783 Hartree
Dipole Moment	1.9852 Debye
Server	batch (331956)
CPU time	1.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	Cl	1.232586
2	F	-0.116293
3	F	-0.116293

Molecular Orbitals

Display Range		- / 49
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-102.11030 Hartree
2	B2	2	-25.10201 Hartree
3	A1	2	-25.10200 Hartree
4	A1	2	-10.00505 Hartree
5	B2	2	-7.77271 Hartree
6	A1	2	-7.76758 Hartree
7	B1	2	-7.75087 Hartree
8	A1	2	-1.62348 Hartree
9	B2	2	-1.56360 Hartree
10	A1	2	-1.20014 Hartree
11	B2	2	-0.92728 Hartree
12	A1	2	-0.88849 Hartree
13	B1	2	-0.85473 Hartree
14	A2	2	-0.77594 Hartree
15	A1	2	-0.77359 Hartree
16	B2	2	-0.76563 Hartree
17	B1	2	-0.65631 Hartree
18	B2	0	-0.44041 Hartree
19	A1	0	-0.43119 Hartree
20	A1	0	0.01208 Hartree
21	B2	0	0.07925 Hartree
22	A1	0	0.09102 Hartree
23	B1	0	0.11352 Hartree
24	A1	0	0.31072 Hartree
25	A2	0	0.33937 Hartree
26	B1	0	0.36569 Hartree
27	A1	0	0.49028 Hartree
28	B2	0	0.55816 Hartree
29	B2	0	0.83377 Hartree
30	A1	0	0.84515 Hartree
31	A2	0	0.92074 Hartree
32	A1	0	0.93321 Hartree
33	B1	0	0.96941 Hartree
34	B2	0	0.99039 Hartree
35	B2	0	1.23386 Hartree
36	A1	0	1.37569 Hartree
37	B1	0	1.49183 Hartree
38	B2	0	1.49328 Hartree
39	A2	0	1.49912 Hartree
40	A1	0	1.51279 Hartree
41	B2	0	1.52629 Hartree
42	A2	0	1.60353 Hartree
43	B1	0	1.62965 Hartree
44	A1	0	1.71939 Hartree
45	A1	0	2.16458 Hartree
46	B2	0	2.35355 Hartree
47	B2	0	3.47726 Hartree
48	A1	0	3.58381 Hartree
49	A1	0	3.94883 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Cl	1.40407
2	F	-0.20203
3	F	-0.20203

Natural Atomic Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	Cl1 Cor(1s)	1.999999945	-102.083019253 Hartree
2	Cl1 Cor(2s)	1.999994506	-10.031633063 Hartree
3	Cl1 Val(3s)	1.852928534	-1.184432176 Hartree
4	Cl1 Ryd(4s)	0.009651369	0.133279817 Hartree
5	Cl1 Ryd(5s)	0.000000843	3.924194513 Hartree
6	Cl1 Cor(2p)	1.999996966	-7.750807519 Hartree
7	Cl1 Val(3p)	1.996308567	-0.738570905 Hartree
8	Cl1 Ryd(4p)	0.002942117	0.128291288 Hartree
9	Cl1 Cor(2p)	1.999980616	-7.772582004 Hartree
10	Cl1 Val(3p)	0.691676875	-0.644893908 Hartree
11	Cl1 Ryd(4p)	0.006964567	0.175274568 Hartree
12	Cl1 Cor(2p)	1.999989509	-7.767853019 Hartree
13	Cl1 Val(3p)	0.988586386	-0.677379289 Hartree
14	Cl1 Ryd(4p)	0.002051884	0.171705094 Hartree
15	Cl1 Ryd(3d)	0.007305077	0.473292590 Hartree
16	Cl1 Ryd(3d)	0.004631158	0.458880772 Hartree
17	Cl1 Ryd(3d)	0.014118682	0.679817986 Hartree
18	Cl1 Ryd(3d)	0.010026275	0.555043370 Hartree
19	Cl1 Ryd(3d)	0.008777004	0.491583060 Hartree
20	F2 Cor(1s)	1.999998833	-25.101978579 Hartree
21	F2 Val(2s)	1.949721153	-1.473750790 Hartree
22	F2 Ryd(3s)	0.000519481	1.471764998 Hartree
23	F2 Ryd(4s)	0.000133777	3.248198359 Hartree
24	F2 Val(2p)	1.991257843	-0.767348150 Hartree
25	F2 Ryd(3p)	0.000069028	0.898960816 Hartree
26	F2 Val(2p)	1.549370670	-0.764234156 Hartree
27	F2 Ryd(3p)	0.000223721	1.051200962 Hartree
28	F2 Val(2p)	1.698425076	-0.765505518 Hartree
29	F2 Ryd(3p)	0.000348229	0.988741543 Hartree
30	F2 Ryd(3d)	0.001893210	1.518530928 Hartree
31	F2 Ryd(3d)	0.001187977	1.511817810 Hartree
32	F2 Ryd(3d)	0.003907585	1.755044965 Hartree
33	F2 Ryd(3d)	0.002372733	1.608627270 Hartree
34	F2 Ryd(3d)	0.002605244	1.527294218 Hartree
35	F3 Cor(1s)	1.999998833	-25.101978579 Hartree
36	F3 Val(2s)	1.949721153	-1.473750790 Hartree
37	F3 Ryd(3s)	0.000519481	1.471764998 Hartree
38	F3 Ryd(4s)	0.000133777	3.248198359 Hartree
39	F3 Val(2p)	1.991257843	-0.767348150 Hartree
40	F3 Ryd(3p)	0.000069028	0.898960816 Hartree
41	F3 Val(2p)	1.549370670	-0.764234156 Hartree
42	F3 Ryd(3p)	0.000223721	1.051200962 Hartree
43	F3 Val(2p)	1.698425076	-0.765505518 Hartree
44	F3 Ryd(3p)	0.000348229	0.988741543 Hartree
45	F3 Ryd(3d)	0.001893210	1.518530928 Hartree
46	F3 Ryd(3d)	0.001187977	1.511817810 Hartree
47	F3 Ryd(3d)	0.003907585	1.755044965 Hartree
48	F3 Ryd(3d)	0.002372733	1.608627270 Hartree
49	F3 Ryd(3d)	0.002605244	1.527294218 Hartree

Natural Hybrid Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Cl1 s(100.00%)	1.999999945	-102.083019253 Hartree
2	CR(2)Cl1 s(100.00%)	1.999994506	-10.031633063 Hartree
3	CR(3)Cl1 s(0.00%)p1.00(100.00%)	1.999996966	-7.750807519 Hartree
4	CR(4)Cl1 s(0.00%)p1.00(100.00%)	1.999980616	-7.772582004 Hartree
5	CR(5)Cl1 s(0.00%)p1.00(100.00%)	1.999989509	-7.767853019 Hartree
6	CR(1)F2 s(100.00%)	1.999998833	-25.101978579 Hartree
7	CR(1)F3 s(100.00%)	1.999998833	-25.101978579 Hartree
8	LP(1)Cl1 s(87.28%)p0.15(12.71%)d0.00(0.01%)	1.999833962	-1.148876761 Hartree
9	LP(2)Cl1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.999206680	-0.739929756 Hartree
10	LP(1)F2 s(92.63%)p0.08(7.37%)d0.00(0.00%)	1.999631812	-1.400944097 Hartree
11	LP(2)F2 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.993973391	-0.769451310 Hartree
12	LP(3)F2 s(0.32%)p99.99(99.50%)d0.57(0.18%)	1.903820480	-0.770586061 Hartree
13	LP(1)F3 s(92.63%)p0.08(7.37%)d0.00(0.00%)	1.999631812	-1.400944097 Hartree
14	LP(2)F3 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.993973391	-0.769451310 Hartree
15	LP(3)F3 s(0.32%)p99.99(99.50%)d0.57(0.18%)	1.903820480	-0.770586061 Hartree
16	BD(1)Cl1(F2) 1s(6.81%)p13.53(92.08%)d0.16(1.11%)	0.777023769	-0.650994536 Hartree
17	BD(1)F2(Cl1) 2s(7.03%)p13.16(92.57%)d0.06(0.40%)	1.303176956	-0.835019519 Hartree
18	BD(1)Cl1(F3) 1s(6.81%)p13.53(92.08%)d0.16(1.11%)	0.777023769	-0.650994536 Hartree
19	BD(1)F3(Cl1) 3s(7.03%)p13.16(92.57%)d0.06(0.40%)	1.303176956	-0.835019519 Hartree
20	RY(1)Cl1 s(12.12%)p0.28(3.37%)d6.97(84.51%)	0.018502926	0.437685664 Hartree
21	RY(2)Cl1 s(0.00%)p1.00(33.50%)d1.99(66.50%)	0.011788436	0.387940920 Hartree
22	RY(3)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.007305077	0.473292590 Hartree
23	RY(4)Cl1 s(0.00%)p1.00(6.23%)d15.06(93.77%)	0.004674150	0.410637852 Hartree
24	RY(5)Cl1 s(55.66%)p0.18(9.88%)d0.62(34.46%)	0.000315633	0.462124722 Hartree
25	RY(6)Cl1 s(0.00%)p1.00(68.19%)d0.47(31.81%)	0.000289747	0.424252388 Hartree
26	RY(7)Cl1 s(15.60%)p1.13(17.63%)d4.28(66.77%)	0.000004001	0.648791786 Hartree
27	RY(8)Cl1 s(81.93%)p0.19(15.45%)d0.03(2.62%)	0.000000015	3.173662636 Hartree
28	RY(9)Cl1 s(33.79%)p1.63(55.12%)d0.33(11.09%)	0.000000161	0.540600748 Hartree
29	RY(10)Cl1 s(0.00%)p1.00(93.78%)d0.07(6.22%)	0.000001012	0.177893059 Hartree
30	RY(1)F2 s(49.00%)p0.86(42.16%)d0.18(8.85%)	0.000751438	1.375490483 Hartree
31	RY(2)F2 s(0.00%)p1.00(13.41%)d6.46(86.59%)	0.000408121	1.428547979 Hartree
32	RY(3)F2 s(14.50%)p3.62(52.46%)d2.28(33.04%)	0.000204325	1.668954790 Hartree
33	RY(4)F2 s(40.30%)p0.44(17.62%)d1.04(42.08%)	0.000028426	1.364987067 Hartree
34	RY(5)F2 s(0.00%)p1.00(51.65%)d0.94(48.35%)	0.000026542	1.203890390 Hartree
35	RY(6)F2 s(5.30%)p5.91(31.29%)d11.97(63.41%)	0.000011677	1.498835041 Hartree
36	RY(7)F2 s(45.43%)p0.18(8.38%)d1.02(46.18%)	0.000002366	2.124518998 Hartree
37	RY(8)F2 s(39.17%)p0.16(6.37%)d1.39(54.46%)	0.000000024	2.278824456 Hartree
38	RY(9)F2 s(6.31%)p6.70(42.29%)d8.14(51.40%)	0.000000166	1.342320692 Hartree
39	RY(10)F2 s(0.00%)p1.00(35.08%)d1.85(64.92%)	0.000000004	1.298974345 Hartree
40	RY(1)F3 s(49.00%)p0.86(42.16%)d0.18(8.85%)	0.000751438	1.375490483 Hartree
41	RY(2)F3 s(0.00%)p1.00(13.41%)d6.46(86.59%)	0.000408121	1.428547979 Hartree
42	RY(3)F3 s(14.50%)p3.62(52.46%)d2.28(33.04%)	0.000204325	1.668954790 Hartree
43	RY(4)F3 s(40.30%)p0.44(17.62%)d1.04(42.08%)	0.000028426	1.364987067 Hartree
44	RY(5)F3 s(0.00%)p1.00(51.65%)d0.94(48.35%)	0.000026542	1.203890390 Hartree
45	RY(6)F3 s(5.30%)p5.91(31.29%)d11.97(63.41%)	0.000011677	1.498835041 Hartree
46	RY(7)F3 s(45.43%)p0.18(8.38%)d1.02(46.18%)	0.000002366	2.124519001 Hartree
47	RY(8)F3 s(39.17%)p0.16(6.37%)d1.39(54.46%)	0.000000024	2.278824449 Hartree
48	RY(9)F3 s(6.31%)p6.70(42.29%)d8.14(51.40%)	0.000000166	1.342320695 Hartree
49	RY(10)F3 s(0.00%)p1.00(35.08%)d1.85(64.92%)	0.000000004	1.298974345 Hartree

Natural Bond Orbitals

Display Range		- / 49
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Cl1	103	1.999999945	-102.083019253 Hartree
2	CR(2)Cl1	104	1.999994506	-10.031633063 Hartree
3	CR(3)Cl1	105	1.999996966	-7.750807519 Hartree
4	CR(4)Cl1	106	1.999980616	-7.772582004 Hartree
5	CR(5)Cl1	107	1.999989509	-7.767853019 Hartree
6	CR(1)F2	108	1.999998833	-25.101978579 Hartree
7	CR(1)F3	109	1.999998833	-25.101978579 Hartree
8	LP(1)Cl1	110	1.999833962	-1.148876761 Hartree
9	LP(2)Cl1	111	1.999206680	-0.739929756 Hartree
10	LP(1)F2	112	1.999631812	-1.400944097 Hartree
11	LP(2)F2	113	1.993973391	-0.769451310 Hartree
12	LP(3)F2	114	1.903820480	-0.770586061 Hartree
13	LP(1)F3	115	1.999631812	-1.400944097 Hartree
14	LP(2)F3	116	1.993973391	-0.769451310 Hartree
15	LP(3)F3	117	1.903820480	-0.770586061 Hartree
16	BD(1)Cl1-F2	118, 119	1.995954028	-1.103623072 Hartree
17	BD(1)Cl1-F3	120, 121	1.995954028	-1.103623072 Hartree
18	BD*(1)Cl1-F2		0.084246697	-0.382390983 Hartree
19	BD*(1)Cl1-F3		0.084246697	-0.382390983 Hartree
20	RY(1)Cl1	122	0.018502926	0.437685664 Hartree
21	RY(2)Cl1	123	0.011788436	0.387940920 Hartree
22	RY(3)Cl1	124	0.007305077	0.473292590 Hartree
23	RY(4)Cl1	125	0.004674150	0.410637852 Hartree
24	RY(5)Cl1	126	0.000315633	0.462124722 Hartree
25	RY(6)Cl1	127	0.000289747	0.424252388 Hartree
26	RY(7)Cl1	128	0.000004001	0.648791786 Hartree
27	RY(8)Cl1	129	0.000000015	3.173662636 Hartree
28	RY(9)Cl1	130	0.000000161	0.540600748 Hartree
29	RY(10)Cl1	131	0.000001012	0.177893059 Hartree
30	RY(1)F2	132	0.000751438	1.375490483 Hartree
31	RY(2)F2	133	0.000408121	1.428547979 Hartree
32	RY(3)F2	134	0.000204325	1.668954790 Hartree
33	RY(4)F2	135	0.000028426	1.364987067 Hartree
34	RY(5)F2	136	0.000026542	1.203890390 Hartree
35	RY(6)F2	137	0.000011677	1.498835041 Hartree
36	RY(7)F2	138	0.000002366	2.124518998 Hartree
37	RY(8)F2	139	0.000000024	2.278824456 Hartree
38	RY(9)F2	140	0.000000166	1.342320692 Hartree
39	RY(10)F2	141	0.000000004	1.298974345 Hartree
40	RY(1)F3	142	0.000751438	1.375490483 Hartree
41	RY(2)F3	143	0.000408121	1.428547979 Hartree
42	RY(3)F3	144	0.000204325	1.668954790 Hartree
43	RY(4)F3	145	0.000028426	1.364987067 Hartree
44	RY(5)F3	146	0.000026542	1.203890390 Hartree
45	RY(6)F3	147	0.000011677	1.498835041 Hartree
46	RY(7)F3	148	0.000002366	2.124519001 Hartree
47	RY(8)F3	149	0.000000024	2.278824449 Hartree
48	RY(9)F3	150	0.000000166	1.342320695 Hartree
49	RY(10)F3	151	0.000000004	1.298974345 Hartree

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