WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClFO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-635.063586894 Hartree
Dipole Moment	0.9808 Debye
Server	batch (294248)
CPU time	1.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	O	-0.122548
2	F	-0.117728
3	Cl	0.240277

Molecular Orbitals

Display Range		- / 49
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.62142 Hartree
2	-	2	-24.75790 Hartree
3	-	2	-19.32591 Hartree
4	-	2	-9.53414 Hartree
5	-	2	-7.30236 Hartree
6	-	2	-7.28698 Hartree
7	-	2	-7.28572 Hartree
8	-	2	-1.26322 Hartree
9	-	2	-1.02559 Hartree
10	-	2	-0.81232 Hartree
11	-	2	-0.56564 Hartree
12	-	2	-0.51973 Hartree
13	-	2	-0.49845 Hartree
14	-	2	-0.40245 Hartree
15	-	2	-0.39218 Hartree
16	-	2	-0.36051 Hartree
17	-	2	-0.30600 Hartree
18	-	0	-0.12159 Hartree
19	-	0	-0.05905 Hartree
20	-	0	0.32245 Hartree
21	-	0	0.37817 Hartree
22	-	0	0.41970 Hartree
23	-	0	0.42101 Hartree
24	-	0	0.66285 Hartree
25	-	0	0.70018 Hartree
26	-	0	0.77376 Hartree
27	-	0	0.81291 Hartree
28	-	0	0.81720 Hartree
29	-	0	0.92848 Hartree
30	-	0	0.94457 Hartree
31	-	0	0.95523 Hartree
32	-	0	1.12183 Hartree
33	-	0	1.19771 Hartree
34	-	0	1.25973 Hartree
35	-	0	1.26368 Hartree
36	-	0	1.51237 Hartree
37	-	0	1.55979 Hartree
38	-	0	1.57345 Hartree
39	-	0	1.71059 Hartree
40	-	0	1.84133 Hartree
41	-	0	1.91775 Hartree
42	-	0	1.96197 Hartree
43	-	0	2.24562 Hartree
44	-	0	2.36888 Hartree
45	-	0	2.38247 Hartree
46	-	0	3.10365 Hartree
47	-	0	3.48732 Hartree
48	-	0	3.81432 Hartree
49	-	0	4.23152 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-0.13222
2	F	-0.11310
3	Cl	0.24533

Natural Atomic Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999998019	-19.325862797 Hartree
2	O1 Val(2s)	1.864696644	-0.926094714 Hartree
3	O1 Ryd(3s)	0.002503919	1.389633346 Hartree
4	O1 Ryd(4s)	0.000022989	3.411238391 Hartree
5	O1 Val(2p)	0.933811272	-0.334489623 Hartree
6	O1 Ryd(3p)	0.002705407	0.977088580 Hartree
7	O1 Val(2p)	1.323412855	-0.381292227 Hartree
8	O1 Ryd(3p)	0.000518413	0.954535343 Hartree
9	O1 Val(2p)	1.993509447	-0.397100791 Hartree
10	O1 Ryd(3p)	0.000084242	0.861393652 Hartree
11	O1 Ryd(3d)	0.002918406	1.911417195 Hartree
12	O1 Ryd(3d)	0.000692352	1.829615777 Hartree
13	O1 Ryd(3d)	0.001880802	1.723214475 Hartree
14	O1 Ryd(3d)	0.003249774	2.109594552 Hartree
15	O1 Ryd(3d)	0.002216931	1.949881273 Hartree
16	F2 Cor(1s)	1.999999219	-24.757859092 Hartree
17	F2 Val(2s)	1.933820157	-1.122123411 Hartree
18	F2 Ryd(3s)	0.002576103	1.433285655 Hartree
19	F2 Ryd(4s)	0.000017707	3.472797687 Hartree
20	F2 Val(2p)	1.215654861	-0.389850680 Hartree
21	F2 Ryd(3p)	0.000742153	1.440703935 Hartree
22	F2 Val(2p)	1.956796645	-0.431720421 Hartree
23	F2 Ryd(3p)	0.000678850	1.232861722 Hartree
24	F2 Val(2p)	1.998808731	-0.431430178 Hartree
25	F2 Ryd(3p)	0.000323247	1.206481466 Hartree
26	F2 Ryd(3d)	0.000829196	2.050868403 Hartree
27	F2 Ryd(3d)	0.000800057	2.002178169 Hartree
28	F2 Ryd(3d)	0.000014626	1.834057623 Hartree
29	F2 Ryd(3d)	0.001470125	2.309013264 Hartree
30	F2 Ryd(3d)	0.000573112	1.996118303 Hartree
31	Cl3 Cor(1s)	1.999999988	-101.617816849 Hartree
32	Cl3 Cor(2s)	1.999996460	-9.537426654 Hartree
33	Cl3 Val(3s)	1.923985405	-0.811198162 Hartree
34	Cl3 Ryd(4s)	0.006310416	0.377993613 Hartree
35	Cl3 Ryd(5s)	0.000000318	4.211140029 Hartree
36	Cl3 Cor(2p)	1.999994911	-7.290401078 Hartree
37	Cl3 Val(3p)	1.700004561	-0.351850253 Hartree
38	Cl3 Ryd(4p)	0.002522030	0.453353508 Hartree
39	Cl3 Cor(2p)	1.999989680	-7.298904140 Hartree
40	Cl3 Val(3p)	1.104724400	-0.313744647 Hartree
41	Cl3 Ryd(4p)	0.005329329	0.426349609 Hartree
42	Cl3 Cor(2p)	1.999998934	-7.285673721 Hartree
43	Cl3 Val(3p)	1.998764479	-0.362109162 Hartree
44	Cl3 Ryd(4p)	0.001324146	0.434746651 Hartree
45	Cl3 Ryd(3d)	0.003556143	1.026076486 Hartree
46	Cl3 Ryd(3d)	0.000713260	0.831032569 Hartree
47	Cl3 Ryd(3d)	0.003085675	0.870852735 Hartree
48	Cl3 Ryd(3d)	0.002782213	0.974607443 Hartree
49	Cl3 Ryd(3d)	0.001591387	0.914134774 Hartree

Natural Hybrid Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999998019	-19.325862797 Hartree
2	CR(1)F2 s(100.00%)	1.999999219	-24.757859092 Hartree
3	CR(1)Cl3 s(100.00%)	1.999999988	-101.617816849 Hartree
4	CR(2)Cl3 s(100.00%)	1.999996460	-9.537426654 Hartree
5	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999994911	-7.290401078 Hartree
6	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999989680	-7.298904140 Hartree
7	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999998934	-7.285673721 Hartree
8	LP(1)O1 s(84.31%)p0.19(15.68%)d0.00(0.02%)	1.999276419	-0.834385522 Hartree
9	LP(2)O1 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.995204602	-0.398252709 Hartree
10	LP(1)F2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.999283615	-0.431795480 Hartree
11	LP(2)F2 s(85.70%)p0.17(14.30%)d0.00(0.00%)	1.999201304	-1.027424546 Hartree
12	LP(3)F2 s(6.94%)p13.40(93.03%)d0.00(0.03%)	1.970415932	-0.479933036 Hartree
13	LP(1)Cl3 s(92.07%)p0.09(7.93%)d0.00(0.00%)	1.999871551	-0.789366297 Hartree
14	LP(2)Cl3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999588475	-0.362416274 Hartree
15	LP(3)Cl3 s(1.72%)p57.23(98.26%)d0.01(0.02%)	1.939737218	-0.371209209 Hartree
16	BD(1)O1(F2) 1s(6.75%)p13.77(93.00%)d0.04(0.25%)	0.914933410	-0.362618484 Hartree
17	BD(1)F2(O1) 2s(7.52%)p12.28(92.30%)d0.02(0.18%)	1.141501159	-0.430746615 Hartree
18	BD(1)O1(Cl3) 1s(9.08%)p9.97(90.56%)d0.04(0.35%)	1.218030094	-0.437757779 Hartree
19	BD(1)Cl3(O1) 3s(6.83%)p13.53(92.42%)d0.11(0.76%)	0.808255033	-0.293407061 Hartree
20	RY(1)O1 s(26.05%)p0.81(21.01%)d2.03(52.94%)	0.002312849	1.340797421 Hartree
21	RY(2)O1 s(0.46%)p97.61(44.99%)d99.99(54.55%)	0.001020678	1.412176602 Hartree
22	RY(3)O1 s(0.00%)p1.00(0.62%)d99.99(99.38%)	0.000707655	1.802568089 Hartree
23	RY(4)O1 s(1.71%)p21.00(35.90%)d36.49(62.39%)	0.000369685	1.863565414 Hartree
24	RY(5)O1 s(0.00%)p1.00(1.23%)d80.55(98.77%)	0.000254422	1.733130048 Hartree
25	RY(6)O1 s(1.89%)p48.38(91.21%)d3.66(6.91%)	0.000110595	1.102766623 Hartree
26	RY(7)O1 s(44.96%)p0.02(1.03%)d1.20(54.01%)	0.000002539	2.347714328 Hartree
27	RY(8)O1 s(88.46%)p0.02(1.45%)d0.11(10.09%)	0.000000292	2.772509916 Hartree
28	RY(9)O1 s(0.00%)p1.00(98.23%)d0.02(1.77%)	0.000000164	0.879677684 Hartree
29	RY(10)O1 s(36.33%)p0.14(5.17%)d1.61(58.50%)	0.000000050	1.856743597 Hartree
30	RY(1)F2 s(44.74%)p1.11(49.72%)d0.12(5.54%)	0.001638294	1.569488247 Hartree
31	RY(2)F2 s(0.00%)p1.00(44.87%)d1.23(55.13%)	0.000650299	1.567296450 Hartree
32	RY(3)F2 s(20.69%)p2.30(47.64%)d1.53(31.67%)	0.000296748	1.546290387 Hartree
33	RY(4)F2 s(1.57%)p12.60(19.73%)d50.27(78.71%)	0.000097831	2.017051618 Hartree
34	RY(5)F2 s(0.00%)p1.00(27.25%)d2.67(72.75%)	0.000012670	1.750007744 Hartree
35	RY(6)F2 s(4.51%)p0.82(3.69%)d20.36(91.80%)	0.000007231	2.356250764 Hartree
36	RY(7)F2 s(38.13%)p1.62(61.70%)d0.00(0.17%)	0.000000314	1.131546138 Hartree
37	RY(8)F2 s(53.61%)p0.33(17.58%)d0.54(28.81%)	0.000000020	2.920352924 Hartree
38	RY(9)F2 s(0.00%)p1.00(27.90%)d2.58(72.10%)	0.000000078	1.725778367 Hartree
39	RY(10)F2 s(36.59%)p0.01(0.32%)d1.72(63.09%)	0.000000076	2.389078575 Hartree
40	RY(1)Cl3 s(0.00%)p1.00(12.41%)d7.06(87.59%)	0.004249962	0.791827244 Hartree
41	RY(2)Cl3 s(15.83%)p1.92(30.40%)d3.40(53.76%)	0.001947159	0.712755035 Hartree
42	RY(3)Cl3 s(30.66%)p0.57(17.42%)d1.69(51.92%)	0.000607269	0.702752005 Hartree
43	RY(4)Cl3 s(0.93%)p57.79(53.70%)d48.83(45.37%)	0.000381218	0.658671390 Hartree
44	RY(5)Cl3 s(0.00%)p1.00(57.50%)d0.74(42.50%)	0.000049014	0.626807124 Hartree
45	RY(6)Cl3 s(5.14%)p4.98(25.61%)d13.46(69.25%)	0.000005824	0.861600824 Hartree
46	RY(7)Cl3 s(34.30%)p1.39(47.52%)d0.53(18.19%)	0.000000834	1.248261582 Hartree
47	RY(8)Cl3 s(0.00%)p1.00(30.09%)d2.32(69.91%)	0.000000110	0.718304700 Hartree
48	RY(9)Cl3 s(87.27%)p0.14(12.17%)d0.01(0.55%)	0.000000091	3.322020601 Hartree
49	RY(10)Cl3 s(25.25%)p0.58(14.57%)d2.38(60.18%)	0.000000008	0.854783530 Hartree

Natural Bond Orbitals

Display Range		- / 49
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	323	1.999998019	-19.325862797 Hartree
2	CR(1)F2	324	1.999999219	-24.757859092 Hartree
3	CR(1)Cl3	325	1.999999988	-101.617816849 Hartree
4	CR(2)Cl3	326	1.999996460	-9.537426654 Hartree
5	CR(3)Cl3	327	1.999994911	-7.290401078 Hartree
6	CR(4)Cl3	328	1.999989680	-7.298904140 Hartree
7	CR(5)Cl3	329	1.999998934	-7.285673721 Hartree
8	LP(1)O1	330	1.999276419	-0.834385522 Hartree
9	LP(2)O1	331	1.995204602	-0.398252709 Hartree
10	LP(1)F2	332	1.999283615	-0.431795480 Hartree
11	LP(2)F2	333	1.999201304	-1.027424546 Hartree
12	LP(3)F2	334	1.970415932	-0.479933036 Hartree
13	LP(1)Cl3	335	1.999871551	-0.789366297 Hartree
14	LP(2)Cl3	336	1.999588475	-0.362416274 Hartree
15	LP(3)Cl3	337	1.939737218	-0.371209209 Hartree
16	BD(1)O1-F2	338, 339	1.996778648	-0.745304102 Hartree
17	BD(1)O1-Cl3	340, 341	1.996727047	-0.680805810 Hartree
18	BD*(1)O1-F2		0.059655922	-0.048060997 Hartree
19	BD*(1)O1-Cl3		0.029558080	-0.050359030 Hartree
20	RY(1)O1	342	0.002312849	1.340797421 Hartree
21	RY(2)O1	343	0.001020678	1.412176602 Hartree
22	RY(3)O1	344	0.000707655	1.802568089 Hartree
23	RY(4)O1	345	0.000369685	1.863565414 Hartree
24	RY(5)O1	346	0.000254422	1.733130048 Hartree
25	RY(6)O1	347	0.000110595	1.102766623 Hartree
26	RY(7)O1	348	0.000002539	2.347714328 Hartree
27	RY(8)O1	349	0.000000292	2.772509916 Hartree
28	RY(9)O1	350	0.000000164	0.879677684 Hartree
29	RY(10)O1	351	0.000000050	1.856743597 Hartree
30	RY(1)F2	352	0.001638294	1.569488247 Hartree
31	RY(2)F2	353	0.000650299	1.567296450 Hartree
32	RY(3)F2	354	0.000296748	1.546290387 Hartree
33	RY(4)F2	355	0.000097831	2.017051618 Hartree
34	RY(5)F2	356	0.000012670	1.750007744 Hartree
35	RY(6)F2	357	0.000007231	2.356250764 Hartree
36	RY(7)F2	358	0.000000314	1.131546138 Hartree
37	RY(8)F2	359	0.000000020	2.920352924 Hartree
38	RY(9)F2	360	0.000000078	1.725778367 Hartree
39	RY(10)F2	361	0.000000076	2.389078575 Hartree
40	RY(1)Cl3	362	0.004249962	0.791827244 Hartree
41	RY(2)Cl3	363	0.001947159	0.712755035 Hartree
42	RY(3)Cl3	364	0.000607269	0.702752005 Hartree
43	RY(4)Cl3	365	0.000381218	0.658671390 Hartree
44	RY(5)Cl3	366	0.000049014	0.626807124 Hartree
45	RY(6)Cl3	367	0.000005824	0.861600824 Hartree
46	RY(7)Cl3	368	0.000000834	1.248261582 Hartree
47	RY(8)Cl3	369	0.000000110	0.718304700 Hartree
48	RY(9)Cl3	370	0.000000091	3.322020601 Hartree
49	RY(10)Cl3	371	0.000000008	0.854783530 Hartree

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