WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	ClO3(1-)
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-685.641237861 Hartree
Dipole Moment	2.0196 Debye
Server	batch (498899)
CPU time	4.1 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 64
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.58230 Hartree
2	E	2	-18.91522 Hartree
3	E	2	-18.91522 Hartree
4	A1	2	-18.91521 Hartree
5	A1	2	-9.45973 Hartree
6	E	2	-7.22308 Hartree
7	E	2	-7.22308 Hartree
8	A1	2	-7.21483 Hartree
9	A1	2	-0.94594 Hartree
10	E	2	-0.75497 Hartree
11	E	2	-0.75497 Hartree
12	A1	2	-0.45783 Hartree
13	A1	2	-0.28996 Hartree
14	E	2	-0.27327 Hartree
15	E	2	-0.27327 Hartree
16	E	2	-0.10969 Hartree
17	E	2	-0.10969 Hartree
18	E	2	-0.07198 Hartree
19	E	2	-0.07198 Hartree
20	A2	2	-0.03688 Hartree
21	A1	2	-0.02935 Hartree
22	E	0	0.26866 Hartree
23	E	0	0.26866 Hartree
24	A1	0	0.28604 Hartree
25	A1	0	0.52832 Hartree
26	E	0	0.61364 Hartree
27	E	0	0.61364 Hartree
28	A1	0	0.62931 Hartree
29	E	0	0.88942 Hartree
30	E	0	0.88942 Hartree
31	A1	0	0.96851 Hartree
32	E	0	1.03089 Hartree
33	E	0	1.03089 Hartree
34	A1	0	1.15028 Hartree
35	E	0	1.17014 Hartree
36	E	0	1.17014 Hartree
37	A1	0	1.22791 Hartree
38	E	0	1.25002 Hartree
39	E	0	1.25002 Hartree
40	A2	0	1.26322 Hartree
41	E	0	1.35795 Hartree
42	E	0	1.35795 Hartree
43	E	0	1.49607 Hartree
44	E	0	1.49607 Hartree
45	A1	0	1.79231 Hartree
46	A2	0	1.99923 Hartree
47	A1	0	2.03027 Hartree
48	E	0	2.03079 Hartree
49	E	0	2.03079 Hartree
50	E	0	2.05313 Hartree
51	E	0	2.05313 Hartree
52	A2	0	2.06961 Hartree
53	E	0	2.13026 Hartree
54	E	0	2.13026 Hartree
55	E	0	2.33803 Hartree
56	E	0	2.33803 Hartree
57	A1	0	2.34155 Hartree
58	A1	0	2.71812 Hartree
59	E	0	2.89408 Hartree
60	E	0	2.89408 Hartree
61	E	0	3.79042 Hartree
62	E	0	3.79042 Hartree
63	A1	0	3.98288 Hartree
64	A1	0	4.56389 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Cl	1.73300
2	O	-0.91100
3	O	-0.91100
4	O	-0.91100

Natural Atomic Orbitals

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	Cl1 Cor(1S)	1.999999946	-99.771917501 Hartree
2	Cl1 Cor(2S)	1.999811400	-11.046254414 Hartree
3	Cl1 Val(3S)	1.591169621	-0.659625706 Hartree
4	Cl1 Ryd(4S)	0.046494692	0.749918570 Hartree
5	Cl1 Ryd(5S)	0.000030186	4.443719581 Hartree
6	Cl1 Cor(2p)	1.999968102	-7.213557205 Hartree
7	Cl1 Val(3p)	0.949312717	-0.066388565 Hartree
8	Cl1 Ryd(4p)	0.022762930	0.671617783 Hartree
9	Cl1 Cor(2p)	1.999968102	-7.213557205 Hartree
10	Cl1 Val(3p)	0.949312717	-0.066388565 Hartree
11	Cl1 Ryd(4p)	0.022762930	0.671617783 Hartree
12	Cl1 Cor(2p)	1.999961341	-7.208232536 Hartree
13	Cl1 Val(3p)	1.521449755	-0.154902468 Hartree
14	Cl1 Ryd(4p)	0.004291786	0.652113207 Hartree
15	Cl1 Ryd(3d)	0.040141775	1.128315610 Hartree
16	Cl1 Ryd(3d)	0.025269068	1.084569589 Hartree
17	Cl1 Ryd(3d)	0.025269068	1.084569589 Hartree
18	Cl1 Ryd(3d)	0.040141775	1.128315610 Hartree
19	Cl1 Ryd(3d)	0.028881183	1.053483020 Hartree
20	O2 Cor(1S)	1.999933273	-18.784176579 Hartree
21	O2 Val(2S)	1.890134476	-0.707548531 Hartree
22	O2 Ryd(3S)	0.002707767	1.640542866 Hartree
23	O2 Ryd(4S)	0.000458653	3.422931562 Hartree
24	O2 Val(2p)	1.828737889	-0.057759795 Hartree
25	O2 Ryd(3p)	0.000673400	1.221138954 Hartree
26	O2 Val(2p)	1.357578196	-0.076226939 Hartree
27	O2 Ryd(3p)	0.000889592	1.375045916 Hartree
28	O2 Val(2p)	1.822861599	-0.063395159 Hartree
29	O2 Ryd(3p)	0.001072876	1.219502654 Hartree
30	O2 Ryd(3d)	0.001956188	2.142358754 Hartree
31	O2 Ryd(3d)	0.000396672	2.068286689 Hartree
32	O2 Ryd(3d)	0.001692915	2.340993177 Hartree
33	O2 Ryd(3d)	0.000977236	2.529577009 Hartree
34	O2 Ryd(3d)	0.000929571	2.156275518 Hartree
35	O3 Cor(1S)	1.999933273	-18.784176579 Hartree
36	O3 Val(2S)	1.890134476	-0.707548531 Hartree
37	O3 Ryd(3S)	0.002707767	1.640542866 Hartree
38	O3 Ryd(4S)	0.000458653	3.422931562 Hartree
39	O3 Val(2p)	1.475368119	-0.071610153 Hartree
40	O3 Ryd(3p)	0.000835544	1.336569175 Hartree
41	O3 Val(2p)	1.710947966	-0.062376581 Hartree
42	O3 Ryd(3p)	0.000727448	1.259615694 Hartree
43	O3 Val(2p)	1.822861599	-0.063395159 Hartree
44	O3 Ryd(3p)	0.001072876	1.219502654 Hartree
45	O3 Ryd(3d)	0.001221974	2.432772446 Hartree
46	O3 Ryd(3d)	0.001368854	2.272816555 Hartree
47	O3 Ryd(3d)	0.000720733	2.136463311 Hartree
48	O3 Ryd(3d)	0.001711450	2.239163318 Hartree
49	O3 Ryd(3d)	0.000929571	2.156275518 Hartree
50	O4 Cor(1S)	1.999933273	-18.784176579 Hartree
51	O4 Val(2S)	1.890134476	-0.707548531 Hartree
52	O4 Ryd(3S)	0.002707767	1.640542866 Hartree
53	O4 Ryd(4S)	0.000458653	3.422931562 Hartree
54	O4 Val(2p)	1.475368119	-0.071610153 Hartree
55	O4 Ryd(3p)	0.000835544	1.336569175 Hartree
56	O4 Val(2p)	1.710947966	-0.062376581 Hartree
57	O4 Ryd(3p)	0.000727448	1.259615694 Hartree
58	O4 Val(2p)	1.822861599	-0.063395159 Hartree
59	O4 Ryd(3p)	0.001072876	1.219502654 Hartree
60	O4 Ryd(3d)	0.001221974	2.432772446 Hartree
61	O4 Ryd(3d)	0.001368854	2.272816555 Hartree
62	O4 Ryd(3d)	0.000720733	2.136463311 Hartree
63	O4 Ryd(3d)	0.001711450	2.239163318 Hartree
64	O4 Ryd(3d)	0.000929571	2.156275518 Hartree

Natural Hybrid Orbitals

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)Cl1(O2) 1s(16.33%)p5.04(82.39%)d0.08(1.28%)	1.007994627	-0.112957817 Hartree
2	BD(1)O2(Cl1) 2s(13.22%)p6.55(86.67%)d0.01(0.10%)	1.195335477	-0.161872384 Hartree
3	BD(1)Cl1(O3) 1s(16.33%)p5.04(82.39%)d0.08(1.28%)	1.007994627	-0.112957817 Hartree
4	BD(1)O3(Cl1) 3s(13.22%)p6.55(86.67%)d0.01(0.10%)	1.195335477	-0.161872384 Hartree
5	BD(1)Cl1(O4) 1s(16.33%)p5.04(82.39%)d0.08(1.28%)	1.007994627	-0.112957817 Hartree
6	BD(1)O4(Cl1) 4s(13.22%)p6.55(86.67%)d0.01(0.10%)	1.195335477	-0.161872384 Hartree
7	CR(1)Cl1 s(100.00%)	1.999999946	-99.771918293 Hartree
8	CR(2)Cl1 s(100.00%)	1.999811399	-11.046248686 Hartree
9	CR(3)Cl1 s(0.00%)p1.00(100.00%)	1.999968128	-7.213550903 Hartree
10	CR(4)Cl1 s(0.00%)p1.00(100.00%)	1.999968128	-7.213550903 Hartree
11	CR(5)Cl1 s(0.00%)p1.00(100.00%)	1.999961355	-7.208211946 Hartree
12	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999932689	-18.784333736 Hartree
13	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999932689	-18.784333736 Hartree
14	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999932689	-18.784333736 Hartree
15	LP(1)Cl1 s(53.15%)p0.88(46.79%)d0.00(0.06%)	1.997856037	-0.497388106 Hartree
16	LP(1)O2 s(85.13%)p0.17(14.87%)d0.00(0.00%)	1.997628653	-0.606738239 Hartree
17	LP(2)O2 s(1.75%)p56.08(98.14%)d0.06(0.11%)	1.882185330	-0.073182856 Hartree
18	LP(3)O2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.830967458	-0.058625260 Hartree
19	LP(1)O3 s(85.13%)p0.17(14.87%)d0.00(0.00%)	1.997628653	-0.606738239 Hartree
20	LP(2)O3 s(1.75%)p56.08(98.14%)d0.06(0.11%)	1.882185330	-0.073182856 Hartree
21	LP(3)O3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.830967458	-0.058625260 Hartree
22	LP(1)O4 s(85.13%)p0.17(14.87%)d0.00(0.00%)	1.997628653	-0.606738239 Hartree
23	LP(2)O4 s(1.75%)p56.08(98.14%)d0.06(0.11%)	1.882185330	-0.073182856 Hartree
24	LP(3)O4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.830967458	-0.058625260 Hartree
25	RY*(1)Cl1 s(0.00%)p1.00(35.81%)d1.79(64.19%)	0.067959693	0.842617967 Hartree
26	RY*(2)Cl1 s(0.00%)p1.00(35.81%)d1.79(64.19%)	0.067959693	0.842617967 Hartree
27	RY*(3)Cl1 s(44.32%)p0.04(1.96%)d1.21(53.71%)	0.053448513	0.733817000 Hartree
28	RY*(4)Cl1 s(0.00%)p1.00(5.83%)d16.16(94.17%)	0.025655785	0.964618260 Hartree
29	RY*(5)Cl1 s(0.00%)p1.00(5.83%)d16.16(94.17%)	0.025655785	0.964618260 Hartree
30	RY*(6)Cl1 s(0.00%)p1.00(60.18%)d0.66(39.82%)	0.001788195	1.025399640 Hartree
31	RY*(7)Cl1 s(0.00%)p1.00(60.18%)d0.66(39.82%)	0.001788195	1.025399640 Hartree
32	RY*(8)Cl1 s(51.92%)p0.12(6.45%)d0.80(41.63%)	0.001160412	1.133544527 Hartree
33	RY*(9)Cl1 s(2.96%)p31.65(93.66%)d1.14(3.39%)	0.000033721	0.651135282 Hartree
34	RY*(10)Cl1 s(98.65%)p0.00(0.33%)d0.01(1.01%)	0.000000228	4.373389923 Hartree
35	RY*(1)O2 s(76.31%)p0.31(23.60%)d0.00(0.08%)	0.002968720	1.733861366 Hartree
36	RY*(2)O2 s(19.48%)p3.46(67.29%)d0.68(13.23%)	0.000999563	1.622576963 Hartree
37	RY*(3)O2 s(0.00%)p1.00(96.72%)d0.03(3.28%)	0.000691735	1.247989322 Hartree
38	RY*(4)O2 s(45.68%)p0.52(23.74%)d0.67(30.58%)	0.000133697	2.292522939 Hartree
39	RY*(5)O2 s(0.00%)p1.00(0.74%)d99.99(99.26%)	0.000101996	2.119137706 Hartree
40	RY*(6)O2 s(13.46%)p4.04(54.39%)d2.39(32.15%)	0.000035402	1.787721909 Hartree
41	RY*(7)O2 s(0.00%)p1.00(2.66%)d36.65(97.34%)	0.000002960	2.065522834 Hartree
42	RY*(8)O2 s(4.70%)p3.66(17.17%)d16.64(78.14%)	0.000003343	2.181377528 Hartree
43	RY*(9)O2 s(4.39%)p3.08(13.49%)d18.73(82.12%)	0.000012093	2.537359210 Hartree
44	RY*(10)O2 s(35.90%)p0.02(0.63%)d1.77(63.48%)	0.000001187	2.524228794 Hartree
45	RY*(1)O3 s(76.31%)p0.31(23.60%)d0.00(0.08%)	0.002968720	1.733861366 Hartree
46	RY*(2)O3 s(19.48%)p3.46(67.29%)d0.68(13.23%)	0.000999563	1.622576963 Hartree
47	RY*(3)O3 s(0.00%)p1.00(96.72%)d0.03(3.28%)	0.000691735	1.247989322 Hartree
48	RY*(4)O3 s(45.68%)p0.52(23.74%)d0.67(30.58%)	0.000133697	2.292522939 Hartree
49	RY*(5)O3 s(0.00%)p1.00(0.74%)d99.99(99.26%)	0.000101996	2.119137706 Hartree
50	RY*(6)O3 s(13.46%)p4.04(54.39%)d2.39(32.15%)	0.000035402	1.787721910 Hartree
51	RY*(7)O3 s(5.96%)p3.30(19.66%)d12.48(74.38%)	0.000013182	2.574305571 Hartree
52	RY*(8)O3 s(0.58%)p7.65(4.45%)d99.99(94.97%)	0.000002831	2.071543357 Hartree
53	RY*(9)O3 s(36.26%)p0.01(0.47%)d1.74(63.27%)	0.000001091	2.574568495 Hartree
54	RY*(10)O3 s(2.17%)p4.31(9.36%)d40.73(88.46%)	0.000002479	2.088070943 Hartree
55	RY*(1)O4 s(76.31%)p0.31(23.60%)d0.00(0.08%)	0.002968720	1.733861366 Hartree
56	RY*(2)O4 s(19.48%)p3.46(67.29%)d0.68(13.23%)	0.000999563	1.622576963 Hartree
57	RY*(3)O4 s(0.00%)p1.00(96.72%)d0.03(3.28%)	0.000691735	1.247989322 Hartree
58	RY*(4)O4 s(45.68%)p0.52(23.74%)d0.67(30.58%)	0.000133697	2.292522939 Hartree
59	RY*(5)O4 s(0.00%)p1.00(0.74%)d99.99(99.26%)	0.000101996	2.119137706 Hartree
60	RY*(6)O4 s(13.46%)p4.04(54.39%)d2.39(32.15%)	0.000035402	1.787721910 Hartree
61	RY*(7)O4 s(5.96%)p3.30(19.66%)d12.48(74.38%)	0.000013182	2.574305571 Hartree
62	RY*(8)O4 s(0.58%)p7.65(4.45%)d99.99(94.97%)	0.000002831	2.071543357 Hartree
63	RY*(9)O4 s(36.26%)p0.01(0.47%)d1.74(63.27%)	0.000001091	2.574568495 Hartree
64	RY*(10)O4 s(2.17%)p4.31(9.36%)d40.73(88.46%)	0.000002479	2.088070943 Hartree

Natural Bond Orbitals

Display Range		- / 64
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)Cl1-O2	950, 951	1.991435382	-0.630566859 Hartree
2	BD(1)Cl1-O3	952, 953	1.991435382	-0.630566859 Hartree
3	BD(1)Cl1-O4	954, 955	1.991435383	-0.630566859 Hartree
4	CR(1)Cl1	956	1.999999946	-99.771918293 Hartree
5	CR(2)Cl1	957	1.999811399	-11.046248686 Hartree
6	CR(3)Cl1	958	1.999968128	-7.213550903 Hartree
7	CR(4)Cl1	959	1.999968128	-7.213550903 Hartree
8	CR(5)Cl1	960	1.999961355	-7.208211946 Hartree
9	CR(1)O2	961	1.999932688	-18.784333726 Hartree
10	CR(1)O3	962	1.999932689	-18.784333736 Hartree
11	CR(1)O4	963	1.999932689	-18.784333736 Hartree
12	LP(1)Cl1	964	1.997856037	-0.497388106 Hartree
13	LP(1)O2	965	1.997628653	-0.606738239 Hartree
14	LP(2)O2	966	1.882185329	-0.073182856 Hartree
15	LP(3)O2	967	1.830967458	-0.058625260 Hartree
16	LP(1)O3	968	1.997628653	-0.606738239 Hartree
17	LP(2)O3	969	1.882185330	-0.073182856 Hartree
18	LP(3)O3	970	1.830967458	-0.058625260 Hartree
19	LP(1)O4	971	1.997628653	-0.606738239 Hartree
20	LP(2)O4	972	1.882185330	-0.073182856 Hartree
21	LP(3)O4	973	1.830967458	-0.058625260 Hartree
22	RY*(1)Cl1	974	0.067959693	0.842617967 Hartree
23	RY*(2)Cl1	975	0.067959693	0.842617967 Hartree
24	RY*(3)Cl1	976	0.053448513	0.733817000 Hartree
25	RY*(4)Cl1	977	0.025655785	0.964618260 Hartree
26	RY*(5)Cl1	978	0.025655785	0.964618260 Hartree
27	RY*(6)Cl1	979	0.001788195	1.025399640 Hartree
28	RY*(7)Cl1	980	0.001788195	1.025399640 Hartree
29	RY*(8)Cl1	981	0.001160412	1.133544527 Hartree
30	RY*(9)Cl1	982	0.000033721	0.651135282 Hartree
31	RY*(10)Cl1	983	0.000000228	4.373389923 Hartree
32	RY*(1)O2	984	0.002968720	1.733861366 Hartree
33	RY*(2)O2	985	0.000999563	1.622576963 Hartree
34	RY*(3)O2	986	0.000691735	1.247989322 Hartree
35	RY*(4)O2	987	0.000133697	2.292522939 Hartree
36	RY*(5)O2	988	0.000101996	2.119137706 Hartree
37	RY*(6)O2	989	0.000035402	1.787721909 Hartree
38	RY*(7)O2	990	0.000002960	2.065522834 Hartree
39	RY*(8)O2	991	0.000003343	2.181377528 Hartree
40	RY*(9)O2	992	0.000012093	2.537359210 Hartree
41	RY*(10)O2	993	0.000001187	2.524228794 Hartree
42	RY*(1)O3	994	0.002968720	1.733861366 Hartree
43	RY*(2)O3	995	0.000999563	1.622576963 Hartree
44	RY*(3)O3	996	0.000691735	1.247989322 Hartree
45	RY*(4)O3	997	0.000133697	2.292522939 Hartree
46	RY*(5)O3	998	0.000101996	2.119137706 Hartree
47	RY*(6)O3	999	0.000035402	1.787721910 Hartree
48	RY*(7)O3	1000	0.000013182	2.574305571 Hartree
49	RY*(8)O3	1001	0.000002831	2.071543357 Hartree
50	RY*(9)O3	1002	0.000001091	2.574568495 Hartree
51	RY*(10)O3	1003	0.000002479	2.088070943 Hartree
52	RY*(1)O4	1004	0.002968720	1.733861366 Hartree
53	RY*(2)O4	1005	0.000999563	1.622576963 Hartree
54	RY*(3)O4	1006	0.000691735	1.247989322 Hartree
55	RY*(4)O4	1007	0.000133697	2.292522939 Hartree
56	RY*(5)O4	1008	0.000101996	2.119137706 Hartree
57	RY*(6)O4	1009	0.000035402	1.787721910 Hartree
58	RY*(7)O4	1010	0.000013182	2.574305571 Hartree
59	RY*(8)O4	1011	0.000002831	2.071543357 Hartree
60	RY*(9)O4	1012	0.000001091	2.574568495 Hartree
61	RY*(10)O4	1013	0.000002479	2.088070943 Hartree
62	BD*(1)Cl1-O2		0.211894721	0.355736659 Hartree
63	BD*(1)Cl1-O3		0.211894721	0.355736659 Hartree
64	BD*(1)Cl1-O4		0.211894721	0.355736659 Hartree

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