WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	BClF2
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-684.889557587 Hartree
Dipole Moment	0.1877 Debye
Server	batch (294255)
CPU time	1.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	B	0.506807
2	Cl	-0.145078
3	F	-0.180864
4	F	-0.180864

Molecular Orbitals

Display Range		- / 64
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.56434 Hartree
2	A1	2	-24.74011 Hartree
3	B2	2	-24.74011 Hartree
4	A1	2	-9.48321 Hartree
5	A1	2	-7.24476 Hartree
6	B1	2	-7.23903 Hartree
7	B2	2	-7.23746 Hartree
8	A1	2	-6.91878 Hartree
9	A1	2	-1.25978 Hartree
10	B2	2	-1.23260 Hartree
11	A1	2	-0.86122 Hartree
12	A1	2	-0.59603 Hartree
13	B2	2	-0.55673 Hartree
14	A1	2	-0.52106 Hartree
15	B1	2	-0.51260 Hartree
16	A2	2	-0.45329 Hartree
17	B2	2	-0.44233 Hartree
18	A1	2	-0.42054 Hartree
19	B1	2	-0.35763 Hartree
20	B2	2	-0.34389 Hartree
21	B1	0	-0.00370 Hartree
22	A1	0	0.06833 Hartree
23	A1	0	0.18590 Hartree
24	B2	0	0.19887 Hartree
25	A1	0	0.33151 Hartree
26	B1	0	0.36825 Hartree
27	A1	0	0.42522 Hartree
28	B2	0	0.43559 Hartree
29	B1	0	0.45982 Hartree
30	A1	0	0.48649 Hartree
31	B2	0	0.52170 Hartree
32	A1	0	0.64943 Hartree
33	B1	0	0.76925 Hartree
34	A2	0	0.83925 Hartree
35	A1	0	0.83968 Hartree
36	B2	0	0.85966 Hartree
37	A1	0	1.02224 Hartree
38	A1	0	1.06388 Hartree
39	A2	0	1.10956 Hartree
40	B2	0	1.14270 Hartree
41	A2	0	1.27575 Hartree
42	B1	0	1.30221 Hartree
43	B2	0	1.30275 Hartree
44	B1	0	1.34580 Hartree
45	A1	0	1.36790 Hartree
46	A1	0	1.55669 Hartree
47	A1	0	1.61789 Hartree
48	B2	0	1.64624 Hartree
49	A1	0	1.77688 Hartree
50	B2	0	1.80027 Hartree
51	A2	0	1.80148 Hartree
52	B1	0	1.83365 Hartree
53	B2	0	1.88153 Hartree
54	A1	0	1.95323 Hartree
55	B1	0	2.26047 Hartree
56	B2	0	2.27857 Hartree
57	A2	0	2.40856 Hartree
58	A1	0	2.77589 Hartree
59	B2	0	3.00948 Hartree
60	A1	0	3.25446 Hartree
61	A1	0	3.38360 Hartree
62	A1	0	4.17123 Hartree
63	A1	0	4.43341 Hartree
64	B2	0	4.53332 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	B	1.16488
2	Cl	-0.23668
3	F	-0.46410
4	F	-0.46410

Natural Atomic Orbitals

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	B1 Cor(1s)	1.999989287	-6.918733557 Hartree
2	B1 Val(2s)	0.525027286	-0.056795306 Hartree
3	B1 Ryd(3s)	0.001398247	2.389111055 Hartree
4	B1 Ryd(4s)	0.000165112	1.057512474 Hartree
5	B1 Val(2p)	0.394123260	-0.079292871 Hartree
6	B1 Ryd(3p)	0.001789742	0.373479826 Hartree
7	B1 Val(2p)	0.365245764	0.139300909 Hartree
8	B1 Ryd(3p)	0.015314072	0.489408081 Hartree
9	B1 Val(2p)	0.504065415	0.061308948 Hartree
10	B1 Ryd(3p)	0.014685497	0.434269513 Hartree
11	B1 Ryd(3d)	0.002149760	1.663867916 Hartree
12	B1 Ryd(3d)	0.002238643	1.431820445 Hartree
13	B1 Ryd(3d)	0.004033233	1.895971848 Hartree
14	B1 Ryd(3d)	0.001007606	1.922538515 Hartree
15	B1 Ryd(3d)	0.003886344	1.896021852 Hartree
16	Cl2 Cor(1s)	1.999999981	-101.527552370 Hartree
17	Cl2 Cor(2s)	1.999993710	-9.519552505 Hartree
18	Cl2 Val(3s)	1.864445813	-0.752811805 Hartree
19	Cl2 Ryd(4s)	0.000535115	0.801423091 Hartree
20	Cl2 Ryd(5s)	0.000006322	4.252718979 Hartree
21	Cl2 Cor(2p)	1.999996780	-7.239004265 Hartree
22	Cl2 Val(3p)	1.873293586	-0.337634764 Hartree
23	Cl2 Ryd(4p)	0.000568334	0.464718326 Hartree
24	Cl2 Cor(2p)	1.999996700	-7.237428443 Hartree
25	Cl2 Val(3p)	1.945965260	-0.334095816 Hartree
26	Cl2 Ryd(4p)	0.000218987	0.497022362 Hartree
27	Cl2 Cor(2p)	1.999986296	-7.244735663 Hartree
28	Cl2 Val(3p)	1.540781342	-0.324554394 Hartree
29	Cl2 Ryd(4p)	0.001347310	0.608214244 Hartree
30	Cl2 Ryd(3d)	0.000015887	0.846494946 Hartree
31	Cl2 Ryd(3d)	0.001844428	0.891802779 Hartree
32	Cl2 Ryd(3d)	0.001676542	0.948585576 Hartree
33	Cl2 Ryd(3d)	0.000032591	0.847012217 Hartree
34	Cl2 Ryd(3d)	0.005972687	1.141062549 Hartree
35	F3 Cor(1s)	1.999998659	-24.740083413 Hartree
36	F3 Val(2s)	1.852980903	-1.083548326 Hartree
37	F3 Ryd(3s)	0.000645335	2.325612058 Hartree
38	F3 Ryd(4s)	0.000032959	3.926609151 Hartree
39	F3 Val(2p)	1.859116981	-0.439819188 Hartree
40	F3 Ryd(3p)	0.000260730	1.260833851 Hartree
41	F3 Val(2p)	1.840939663	-0.473243653 Hartree
42	F3 Ryd(3p)	0.000152299	1.537217868 Hartree
43	F3 Val(2p)	1.898915183	-0.450967813 Hartree
44	F3 Ryd(3p)	0.000232616	1.437165867 Hartree
45	F3 Ryd(3d)	0.001913501	1.930015678 Hartree
46	F3 Ryd(3d)	0.000698579	1.844747435 Hartree
47	F3 Ryd(3d)	0.003998270	2.180111624 Hartree
48	F3 Ryd(3d)	0.002743760	2.081544094 Hartree
49	F3 Ryd(3d)	0.001472091	1.932754899 Hartree
50	F4 Cor(1s)	1.999998659	-24.740083413 Hartree
51	F4 Val(2s)	1.852980903	-1.083548326 Hartree
52	F4 Ryd(3s)	0.000645335	2.325612058 Hartree
53	F4 Ryd(4s)	0.000032959	3.926609151 Hartree
54	F4 Val(2p)	1.859116981	-0.439819188 Hartree
55	F4 Ryd(3p)	0.000260730	1.260833851 Hartree
56	F4 Val(2p)	1.840939663	-0.473243653 Hartree
57	F4 Ryd(3p)	0.000152299	1.537217868 Hartree
58	F4 Val(2p)	1.898915183	-0.450967813 Hartree
59	F4 Ryd(3p)	0.000232616	1.437165867 Hartree
60	F4 Ryd(3d)	0.001913501	1.930015678 Hartree
61	F4 Ryd(3d)	0.000698579	1.844747435 Hartree
62	F4 Ryd(3d)	0.003998270	2.180111624 Hartree
63	F4 Ryd(3d)	0.002743760	2.081544094 Hartree
64	F4 Ryd(3d)	0.001472091	1.932754899 Hartree

Natural Hybrid Orbitals

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)B1 s(100.00%)	1.999989287	-6.918733557 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999981	-101.527552370 Hartree
3	CR(2)Cl2 s(100.00%)	1.999993710	-9.519552505 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996780	-7.239004265 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999996700	-7.237428443 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999986296	-7.244735663 Hartree
7	CR(1)F3 s(100.00%)	1.999998659	-24.740083413 Hartree
8	CR(1)F4 s(100.00%)	1.999998659	-24.740083413 Hartree
9	LP(1)Cl2 s(77.93%)p0.28(22.05%)d0.00(0.02%)	1.990380922	-0.685848906 Hartree
10	LP(2)Cl2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.947293768	-0.333912039 Hartree
11	LP(3)Cl2 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.875270204	-0.337549209 Hartree
12	LP(1)F3 s(56.71%)p0.76(43.24%)d0.00(0.05%)	1.987791673	-0.802966473 Hartree
13	LP(2)F3 s(0.10%)p99.99(99.78%)d1.16(0.12%)	1.936184731	-0.440488955 Hartree
14	LP(1)F4 s(56.71%)p0.76(43.24%)d0.00(0.05%)	1.987791673	-0.802966473 Hartree
15	LP(2)F4 s(0.10%)p99.99(99.78%)d1.16(0.12%)	1.936184731	-0.440488955 Hartree
16	LP(3)F4 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.861710064	-0.441339900 Hartree
17	BD(1)B1(Cl2) 1s(38.49%)p1.59(61.09%)d0.01(0.42%)	0.632212806	-0.047673936 Hartree
18	BD(1)Cl2(B1) 2s(22.06%)p3.52(77.55%)d0.02(0.40%)	1.422281561	-0.381716805 Hartree
19	BD(1)B1(F3) 1s(0.00%)p1.00(99.21%)d0.01(0.79%)	0.392653896	-0.070737901 Hartree
20	BD(1)F3(B1) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.861707351	-0.441323874 Hartree
21	BD(2)B1(F3) 1s(30.71%)p2.24(68.93%)d0.01(0.36%)	0.380534202	0.140547242 Hartree
22	BD(2)F3(B1) 3s(43.16%)p1.31(56.55%)d0.01(0.29%)	1.677269113	-0.768640361 Hartree
23	BD(1)B1(F4) 1s(30.71%)p2.24(68.93%)d0.01(0.36%)	0.380534202	0.140547242 Hartree
24	BD(1)F4(B1) 4s(43.16%)p1.31(56.55%)d0.01(0.29%)	1.677269113	-0.768640361 Hartree
25	RY(1)B1 s(0.00%)p1.00(86.88%)d0.15(13.12%)	0.018557934	0.702852787 Hartree
26	RY(2)B1 s(0.86%)p98.26(84.73%)d16.72(14.41%)	0.017184613	0.644241087 Hartree
27	RY(3)B1 s(0.00%)p1.00(0.81%)d99.99(99.19%)	0.005434985	1.589167622 Hartree
28	RY(4)B1 s(0.00%)p1.00(13.64%)d6.33(86.36%)	0.002652451	1.629713296 Hartree
29	RY(5)B1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.002211197	1.488469145 Hartree
30	RY(6)B1 s(21.66%)p0.45(9.82%)d3.16(68.52%)	0.002018314	1.692610668 Hartree
31	RY(7)B1 s(85.12%)p0.06(4.82%)d0.12(10.06%)	0.001127062	2.577626678 Hartree
32	RY(8)B1 s(35.27%)p0.01(0.49%)d1.82(64.24%)	0.000005919	1.316810748 Hartree
33	RY(9)B1 s(57.17%)p0.01(0.66%)d0.74(42.16%)	0.000001078	1.431372076 Hartree
34	RY(10)B1 s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.000001327	0.382976450 Hartree
35	RY(1)Cl2 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000519057	0.936897784 Hartree
36	RY(2)Cl2 s(0.00%)p1.00(64.82%)d0.54(35.18%)	0.000436115	0.556265905 Hartree
37	RY(3)Cl2 s(48.05%)p0.75(36.05%)d0.33(15.90%)	0.000369613	0.838531186 Hartree
38	RY(4)Cl2 s(10.85%)p0.21(2.28%)d8.01(86.87%)	0.000080594	1.333723562 Hartree
39	RY(5)Cl2 s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.000047963	0.508526377 Hartree
40	RY(6)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000015887	0.846494946 Hartree
41	RY(7)Cl2 s(16.26%)p2.77(45.06%)d2.38(38.68%)	0.000007854	0.616002453 Hartree
42	RY(8)Cl2 s(0.00%)p1.00(35.27%)d1.84(64.73%)	0.000000028	0.800169644 Hartree
43	RY(9)Cl2 s(71.83%)p0.03(1.86%)d0.37(26.31%)	0.000000457	2.715556964 Hartree
44	RY(10)Cl2 s(53.02%)p0.29(15.16%)d0.60(31.83%)	0.000000180	2.136816427 Hartree
45	RY(1)F3 s(72.37%)p0.30(22.02%)d0.08(5.61%)	0.000577721	2.217874039 Hartree
46	RY(2)F3 s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.000250816	1.255833584 Hartree
47	RY(3)F3 s(16.59%)p4.64(76.95%)d0.39(6.45%)	0.000165117	1.652323577 Hartree
48	RY(4)F3 s(3.67%)p20.16(73.99%)d6.09(22.34%)	0.000067872	1.631572813 Hartree
49	RY(5)F3 s(4.03%)p5.86(23.60%)d17.97(72.37%)	0.000045965	1.753908901 Hartree
50	RY(6)F3 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000031624	1.801337389 Hartree
51	RY(7)F3 s(68.68%)p0.00(0.08%)d0.45(31.24%)	0.000009628	3.233077364 Hartree
52	RY(8)F3 s(10.22%)p0.24(2.45%)d8.55(87.33%)	0.000000941	2.785114942 Hartree
53	RY(9)F3 s(24.47%)p0.05(1.33%)d3.03(74.20%)	0.000000319	2.151479921 Hartree
54	RY(10)F3 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000000000	1.979930678 Hartree
55	RY(1)F4 s(72.37%)p0.30(22.02%)d0.08(5.61%)	0.000577721	2.217874039 Hartree
56	RY(2)F4 s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.000248103	1.255847563 Hartree
57	RY(3)F4 s(16.59%)p4.64(76.95%)d0.39(6.45%)	0.000165117	1.652323577 Hartree
58	RY(4)F4 s(3.67%)p20.16(73.99%)d6.09(22.34%)	0.000067872	1.631572813 Hartree
59	RY(5)F4 s(4.03%)p5.86(23.60%)d17.97(72.37%)	0.000045965	1.753908901 Hartree
60	RY(6)F4 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000031624	1.801339433 Hartree
61	RY(7)F4 s(68.68%)p0.00(0.08%)d0.45(31.24%)	0.000009628	3.233077366 Hartree
62	RY(8)F4 s(10.22%)p0.24(2.45%)d8.55(87.33%)	0.000000941	2.785114954 Hartree
63	RY(9)F4 s(24.47%)p0.05(1.33%)d3.03(74.20%)	0.000000319	2.151479907 Hartree
64	RY(10)F4 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000000000	1.979930681 Hartree

Natural Bond Orbitals

Display Range		- / 64
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)B1	493	1.999989287	-6.918733557 Hartree
2	CR(1)Cl2	494	1.999999981	-101.527552370 Hartree
3	CR(2)Cl2	495	1.999993710	-9.519552505 Hartree
4	CR(3)Cl2	496	1.999996780	-7.239004265 Hartree
5	CR(4)Cl2	497	1.999996700	-7.237428443 Hartree
6	CR(5)Cl2	498	1.999986296	-7.244735663 Hartree
7	CR(1)F3	499	1.999998659	-24.740083413 Hartree
8	CR(1)F4	500	1.999998659	-24.740083413 Hartree
9	LP(1)Cl2	501	1.990380922	-0.685848906 Hartree
10	LP(2)Cl2	502	1.947293768	-0.333912039 Hartree
11	LP(3)Cl2	503	1.875270204	-0.337549209 Hartree
12	LP(1)F3	504	1.987791673	-0.802966473 Hartree
13	LP(2)F3	505	1.936184731	-0.440488955 Hartree
14	LP(1)F4	506	1.987791673	-0.802966473 Hartree
15	LP(2)F4	507	1.936184731	-0.440488955 Hartree
16	LP(3)F4	508	1.861710064	-0.441339900 Hartree
17	BD(1)B1-Cl2	509, 510	1.996615350	-0.642340973 Hartree
18	BD(1)B1-F3	511, 512	1.999607196	-0.482925762 Hartree
19	BD(2)B1-F3	513, 514	1.996867117	-0.998240307 Hartree
20	BD(1)B1-F4	515, 516	1.996867117	-0.998240307 Hartree
21	BD*(1)B1-Cl2		0.057879017	0.212950232 Hartree
22	BD*(1)B1-F3		0.254754051	-0.029136013 Hartree
23	BD*(2)B1-F3		0.060936198	0.370147188 Hartree
24	BD*(1)B1-F4		0.060936198	0.370147188 Hartree
25	RY(1)B1	517	0.018557934	0.702852787 Hartree
26	RY(2)B1	518	0.017184613	0.644241087 Hartree
27	RY(3)B1	519	0.005434985	1.589167622 Hartree
28	RY(4)B1	520	0.002652451	1.629713296 Hartree
29	RY(5)B1	521	0.002211197	1.488469145 Hartree
30	RY(6)B1	522	0.002018314	1.692610668 Hartree
31	RY(7)B1	523	0.001127062	2.577626678 Hartree
32	RY(8)B1	524	0.000005919	1.316810748 Hartree
33	RY(9)B1	525	0.000001078	1.431372076 Hartree
34	RY(10)B1	526	0.000001327	0.382976450 Hartree
35	RY(1)Cl2	527	0.000519057	0.936897784 Hartree
36	RY(2)Cl2	528	0.000436115	0.556265905 Hartree
37	RY(3)Cl2	529	0.000369613	0.838531186 Hartree
38	RY(4)Cl2	530	0.000080594	1.333723562 Hartree
39	RY(5)Cl2	531	0.000047963	0.508526377 Hartree
40	RY(6)Cl2	532	0.000015887	0.846494946 Hartree
41	RY(7)Cl2	533	0.000007854	0.616002453 Hartree
42	RY(8)Cl2	534	0.000000028	0.800169644 Hartree
43	RY(9)Cl2	535	0.000000457	2.715556964 Hartree
44	RY(10)Cl2	536	0.000000180	2.136816427 Hartree
45	RY(1)F3	537	0.000577721	2.217874039 Hartree
46	RY(2)F3	538	0.000250816	1.255833584 Hartree
47	RY(3)F3	539	0.000165117	1.652323577 Hartree
48	RY(4)F3	540	0.000067872	1.631572813 Hartree
49	RY(5)F3	541	0.000045965	1.753908901 Hartree
50	RY(6)F3	542	0.000031624	1.801337389 Hartree
51	RY(7)F3	543	0.000009628	3.233077364 Hartree
52	RY(8)F3	544	0.000000941	2.785114942 Hartree
53	RY(9)F3	545	0.000000319	2.151479921 Hartree
54	RY(10)F3	546	0.000000000	1.979930678 Hartree
55	RY(1)F4	547	0.000577721	2.217874039 Hartree
56	RY(2)F4	548	0.000248103	1.255847563 Hartree
57	RY(3)F4	549	0.000165117	1.652323577 Hartree
58	RY(4)F4	550	0.000067872	1.631572813 Hartree
59	RY(5)F4	551	0.000045965	1.753908901 Hartree
60	RY(6)F4	552	0.000031624	1.801339433 Hartree
61	RY(7)F4	553	0.000009628	3.233077366 Hartree
62	RY(8)F4	554	0.000000941	2.785114954 Hartree
63	RY(9)F4	555	0.000000319	2.151479907 Hartree
64	RY(10)F4	556	0.000000000	1.979930681 Hartree

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