WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	O3
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-225.40645895 Hartree
Dipole Moment	0.6146 Debye
Server	batch (520002)
CPU time	21.3 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.45120 Hartree
2	B2	2	-19.27038 Hartree
3	A1	2	-19.27036 Hartree
4	A1	2	-1.36630 Hartree
5	B2	2	-1.09707 Hartree
6	A1	2	-0.77949 Hartree
7	B1	2	-0.59929 Hartree
8	A1	2	-0.59000 Hartree
9	B2	2	-0.58967 Hartree
10	A2	2	-0.36149 Hartree
11	B2	2	-0.34446 Hartree
12	A1	2	-0.33519 Hartree
13	B1	0	-0.18466 Hartree
14	A1	0	0.08098 Hartree
15	B2	0	0.17147 Hartree
16	A1	0	0.61189 Hartree
17	B2	0	0.70402 Hartree
18	A1	0	0.72601 Hartree
19	B1	0	0.75742 Hartree
20	A1	0	0.79420 Hartree
21	B2	0	0.85757 Hartree
22	A2	0	0.88930 Hartree
23	A1	0	0.93185 Hartree
24	B1	0	0.93287 Hartree
25	B2	0	1.00247 Hartree
26	B2	0	1.21626 Hartree
27	A1	0	1.26181 Hartree
28	A2	0	1.36790 Hartree
29	A1	0	1.40225 Hartree
30	B1	0	1.41990 Hartree
31	A2	0	1.76164 Hartree
32	B2	0	1.76389 Hartree
33	B1	0	1.79416 Hartree
34	A1	0	1.82069 Hartree
35	B2	0	2.03176 Hartree
36	A1	0	2.24111 Hartree
37	B1	0	2.39889 Hartree
38	B2	0	2.41254 Hartree
39	A2	0	2.54831 Hartree
40	A1	0	2.60593 Hartree
41	B2	0	2.81950 Hartree
42	A1	0	2.90069 Hartree
43	A1	0	3.21377 Hartree
44	B2	0	3.42134 Hartree
45	A1	0	3.65306 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	0.27370
2	O	-0.13685
3	O	-0.13685

Natural Atomic Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999998320	-19.451152891 Hartree
2	O1 Val(2s)	1.655093691	-0.900013040 Hartree
3	O1 Ryd(3s)	0.013639485	1.290559586 Hartree
4	O1 Ryd(4s)	0.000008232	3.391055268 Hartree
5	O1 Val(2p)	1.357960874	-0.458435298 Hartree
6	O1 Ryd(3p)	0.000586255	0.830489997 Hartree
7	O1 Val(2p)	1.110989887	-0.394607507 Hartree
8	O1 Ryd(3p)	0.007103354	1.004821959 Hartree
9	O1 Val(2p)	1.560350600	-0.455673051 Hartree
10	O1 Ryd(3p)	0.001758700	0.893436911 Hartree
11	O1 Ryd(3d)	0.003905096	1.887589372 Hartree
12	O1 Ryd(3d)	0.002612844	1.765521207 Hartree
13	O1 Ryd(3d)	0.004989312	2.435700630 Hartree
14	O1 Ryd(3d)	0.003423130	2.208809211 Hartree
15	O1 Ryd(3d)	0.003878141	1.896489749 Hartree
16	O2 Cor(1s)	1.999998650	-19.270211166 Hartree
17	O2 Val(2s)	1.843360526	-0.849831602 Hartree
18	O2 Ryd(3s)	0.006730681	1.100151048 Hartree
19	O2 Ryd(4s)	0.000020343	3.233690748 Hartree
20	O2 Val(2p)	1.313670998	-0.333977904 Hartree
21	O2 Ryd(3p)	0.001153810	0.882326745 Hartree
22	O2 Val(2p)	1.238588677	-0.294685985 Hartree
23	O2 Ryd(3p)	0.003769646	0.918438154 Hartree
24	O2 Val(2p)	1.718939591	-0.331664558 Hartree
25	O2 Ryd(3p)	0.001906119	0.915668555 Hartree
26	O2 Ryd(3d)	0.001952649	1.967604388 Hartree
27	O2 Ryd(3d)	0.000690009	1.833940662 Hartree
28	O2 Ryd(3d)	0.002658285	2.280422030 Hartree
29	O2 Ryd(3d)	0.002097211	2.126580904 Hartree
30	O2 Ryd(3d)	0.001313843	1.987193791 Hartree
31	O3 Cor(1s)	1.999998650	-19.270211166 Hartree
32	O3 Val(2s)	1.843360526	-0.849831602 Hartree
33	O3 Ryd(3s)	0.006730681	1.100151048 Hartree
34	O3 Ryd(4s)	0.000020343	3.233690748 Hartree
35	O3 Val(2p)	1.313670998	-0.333977904 Hartree
36	O3 Ryd(3p)	0.001153810	0.882326745 Hartree
37	O3 Val(2p)	1.238588677	-0.294685985 Hartree
38	O3 Ryd(3p)	0.003769646	0.918438154 Hartree
39	O3 Val(2p)	1.718939591	-0.331664558 Hartree
40	O3 Ryd(3p)	0.001906119	0.915668555 Hartree
41	O3 Ryd(3d)	0.001952649	1.967604388 Hartree
42	O3 Ryd(3d)	0.000690009	1.833940662 Hartree
43	O3 Ryd(3d)	0.002658285	2.280422030 Hartree
44	O3 Ryd(3d)	0.002097211	2.126580904 Hartree
45	O3 Ryd(3d)	0.001313843	1.987193791 Hartree

Natural Hybrid Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999998320	-19.451152891 Hartree
2	CR(1)O2 s(100.00%)	1.999998650	-19.270211166 Hartree
3	CR(1)O3 s(100.00%)	1.999998650	-19.270211166 Hartree
4	LP(1)O1 s(55.64%)p0.80(44.31%)d0.00(0.05%)	1.997590103	-0.735597412 Hartree
5	LP(1)O2 s(80.42%)p0.24(19.57%)d0.00(0.01%)	1.998653038	-0.776332801 Hartree
6	LP(2)O2 s(6.13%)p15.31(93.79%)d0.01(0.09%)	1.937405827	-0.386116153 Hartree
7	LP(1)O3 s(80.42%)p0.24(19.57%)d0.00(0.01%)	1.998653038	-0.776332801 Hartree
8	LP(2)O3 s(6.13%)p15.31(93.79%)d0.01(0.09%)	1.937405827	-0.386116153 Hartree
9	LP(3)O3 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.316113949	-0.334588856 Hartree
10	BD(1)O1(O2) 1s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.359918484	-0.458557361 Hartree
11	BD(1)O2(O1) 2s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.315623066	-0.332605661 Hartree
12	BD(2)O1(O2) 1s(22.49%)p3.44(77.26%)d0.01(0.24%)	1.173875027	-0.496208019 Hartree
13	BD(2)O2(O1) 2s(14.08%)p6.07(85.50%)d0.03(0.42%)	0.879137906	-0.290509738 Hartree
14	BD(1)O1(O3) 1s(22.49%)p3.44(77.26%)d0.01(0.24%)	1.173875027	-0.496208019 Hartree
15	BD(1)O3(O1) 3s(14.08%)p6.07(85.50%)d0.03(0.42%)	0.879137906	-0.290509738 Hartree
16	RY(1)O1 s(48.09%)p0.05(2.58%)d1.03(49.32%)	0.009569211	1.375540057 Hartree
17	RY(2)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.005146585	1.885441375 Hartree
18	RY(3)O1 s(0.00%)p1.00(73.44%)d0.36(26.56%)	0.004771286	1.123044065 Hartree
19	RY(4)O1 s(0.00%)p1.00(26.89%)d2.72(73.11%)	0.001119766	2.305205236 Hartree
20	RY(5)O1 s(18.57%)p4.03(74.80%)d0.36(6.64%)	0.000433519	1.313943582 Hartree
21	RY(6)O1 s(63.89%)p0.00(0.05%)d0.56(36.06%)	0.000000000	3.001962632 Hartree
22	RY(7)O1 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000000	1.766387305 Hartree
23	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.831893960 Hartree
24	RY(9)O1 s(33.59%)p0.64(21.61%)d1.33(44.80%)	0.000000583	1.757323701 Hartree
25	RY(10)O1 s(35.24%)p0.05(1.78%)d1.79(62.98%)	0.000000010	2.221573893 Hartree
26	RY(1)O2 s(19.39%)p3.77(73.14%)d0.39(7.47%)	0.003797477	1.037437091 Hartree
27	RY(2)O2 s(0.00%)p1.00(80.14%)d0.25(19.86%)	0.001844400	1.044708272 Hartree
28	RY(3)O2 s(25.60%)p2.31(59.05%)d0.60(15.36%)	0.000290954	1.157862470 Hartree
29	RY(4)O2 s(14.03%)p0.16(2.30%)d5.96(83.66%)	0.000091174	2.398105848 Hartree
30	RY(5)O2 s(0.56%)p6.87(3.88%)d99.99(95.56%)	0.000008029	1.750612059 Hartree
31	RY(6)O2 s(42.56%)p1.22(51.96%)d0.13(5.49%)	0.000000489	1.037398907 Hartree
32	RY(7)O2 s(0.00%)p1.00(17.96%)d4.57(82.04%)	0.000000000	1.829882610 Hartree
33	RY(8)O2 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000000000	1.807908669 Hartree
34	RY(9)O2 s(25.77%)p0.41(10.61%)d2.47(63.62%)	0.000000006	2.489764353 Hartree
35	RY(10)O2 s(71.46%)p0.00(0.22%)d0.40(28.31%)	0.000000023	2.667741049 Hartree
36	RY(1)O3 s(19.39%)p3.77(73.14%)d0.39(7.47%)	0.003797477	1.037437091 Hartree
37	RY(2)O3 s(0.00%)p1.00(80.06%)d0.25(19.94%)	0.001353517	1.046691467 Hartree
38	RY(3)O3 s(25.60%)p2.31(59.05%)d0.60(15.36%)	0.000290954	1.157862470 Hartree
39	RY(4)O3 s(14.03%)p0.16(2.30%)d5.96(83.66%)	0.000091174	2.398105848 Hartree
40	RY(5)O3 s(0.56%)p6.87(3.88%)d99.99(95.56%)	0.000008029	1.750612058 Hartree
41	RY(6)O3 s(71.46%)p0.00(0.22%)d0.40(28.31%)	0.000000023	2.667741119 Hartree
42	RY(7)O3 s(0.00%)p1.00(17.96%)d4.57(82.04%)	0.000000000	1.829865627 Hartree
43	RY(8)O3 s(0.00%)p1.00(2.16%)d45.38(97.84%)	0.000000000	1.807925652 Hartree
44	RY(9)O3 s(25.77%)p0.41(10.61%)d2.47(63.62%)	0.000000006	2.489764290 Hartree
45	RY(10)O3 s(42.56%)p1.22(51.96%)d0.13(5.49%)	0.000000489	1.037398899 Hartree

Natural Bond Orbitals

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	1	1.999998320	-19.451152891 Hartree
2	CR(1)O2	2	1.999998650	-19.270211166 Hartree
3	CR(1)O3	3	1.999998650	-19.270211166 Hartree
4	LP(1)O1	4	1.997590103	-0.735597412 Hartree
5	LP(1)O2	5	1.998653038	-0.776332801 Hartree
6	LP(2)O2	6	1.937405827	-0.386116153 Hartree
7	LP(1)O3	7	1.998653038	-0.776332801 Hartree
8	LP(2)O3	8	1.937405827	-0.386116153 Hartree
9	LP(3)O3	9	1.316113949	-0.334588856 Hartree
10	BD(1)O1-O2	10, 11	1.998646483	-0.540682686 Hartree
11	BD(2)O1-O2	12, 13	1.995835508	-0.996970992 Hartree
12	BD(1)O1-O3	14, 15	1.995835508	-0.996970992 Hartree
13	BD*(1)O1-O2		0.676895067	-0.250480336 Hartree
14	BD*(2)O1-O2		0.057177425	0.210253234 Hartree
15	BD*(1)O1-O3		0.057177425	0.210253234 Hartree
16	RY(1)O1	16	0.009569211	1.375540057 Hartree
17	RY(2)O1	17	0.005146585	1.885441375 Hartree
18	RY(3)O1	18	0.004771286	1.123044065 Hartree
19	RY(4)O1	19	0.001119766	2.305205236 Hartree
20	RY(5)O1	20	0.000433519	1.313943582 Hartree
21	RY(6)O1	21	0.000000000	3.001962632 Hartree
22	RY(7)O1	22	0.000000000	1.766387305 Hartree
23	RY(8)O1	23	0.000000000	0.831893960 Hartree
24	RY(9)O1	24	0.000000583	1.757323701 Hartree
25	RY(10)O1	25	0.000000010	2.221573893 Hartree
26	RY(1)O2	26	0.003797477	1.037437091 Hartree
27	RY(2)O2	27	0.001844400	1.044708272 Hartree
28	RY(3)O2	28	0.000290954	1.157862470 Hartree
29	RY(4)O2	29	0.000091174	2.398105848 Hartree
30	RY(5)O2	30	0.000008029	1.750612059 Hartree
31	RY(6)O2	31	0.000000489	1.037398907 Hartree
32	RY(7)O2	32	0.000000000	1.829882610 Hartree
33	RY(8)O2	33	0.000000000	1.807908669 Hartree
34	RY(9)O2	34	0.000000006	2.489764353 Hartree
35	RY(10)O2	35	0.000000023	2.667741049 Hartree
36	RY(1)O3	36	0.003797477	1.037437091 Hartree
37	RY(2)O3	37	0.001353517	1.046691467 Hartree
38	RY(3)O3	38	0.000290954	1.157862470 Hartree
39	RY(4)O3	39	0.000091174	2.398105848 Hartree
40	RY(5)O3	40	0.000008029	1.750612058 Hartree
41	RY(6)O3	41	0.000000023	2.667741119 Hartree
42	RY(7)O3	42	0.000000000	1.829865627 Hartree
43	RY(8)O3	43	0.000000000	1.807925652 Hartree
44	RY(9)O3	44	0.000000006	2.489764290 Hartree
45	RY(10)O3	45	0.000000489	1.037398899 Hartree

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