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	-225.406453629 Hartree
Dipole Moment	0.6147 Debye
Server	batch (377303)
CPU time	15.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	111.4970327	3.71914068299
b	13.4619442	0.44904212367
c	12.0116767	0.40066640702

Partial Charges

Atom	Symbol	Charge
1	O	0.231105
2	O	-0.115552
3	O	-0.115552

Molecular Orbitals

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.45120 Hartree
2	B2	2	-19.27037 Hartree
3	A1	2	-19.27035 Hartree
4	A1	2	-1.36634 Hartree
5	B2	2	-1.09708 Hartree
6	A1	2	-0.77948 Hartree
7	B1	2	-0.59930 Hartree
8	A1	2	-0.59001 Hartree
9	B2	2	-0.58967 Hartree
10	A2	2	-0.36149 Hartree
11	B2	2	-0.34445 Hartree
12	A1	2	-0.33520 Hartree
13	B1	0	-0.18465 Hartree
14	A1	0	0.08103 Hartree
15	B2	0	0.17149 Hartree
16	A1	0	0.61189 Hartree
17	B2	0	0.70401 Hartree
18	A1	0	0.72601 Hartree
19	B1	0	0.75742 Hartree
20	A1	0	0.79422 Hartree
21	B2	0	0.85757 Hartree
22	A2	0	0.88931 Hartree
23	A1	0	0.93184 Hartree
24	B1	0	0.93287 Hartree
25	B2	0	1.00248 Hartree
26	B2	0	1.21630 Hartree
27	A1	0	1.26180 Hartree
28	A2	0	1.36791 Hartree
29	A1	0	1.40225 Hartree
30	B1	0	1.41989 Hartree
31	A2	0	1.76166 Hartree
32	B2	0	1.76387 Hartree
33	B1	0	1.79416 Hartree
34	A1	0	1.82068 Hartree
35	B2	0	2.03185 Hartree
36	A1	0	2.24118 Hartree
37	B1	0	2.39895 Hartree
38	B2	0	2.41260 Hartree
39	A2	0	2.54832 Hartree
40	A1	0	2.60592 Hartree
41	B2	0	2.81951 Hartree
42	A1	0	2.90067 Hartree
43	A1	0	3.21378 Hartree
44	B2	0	3.42137 Hartree
45	A1	0	3.65303 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	0.27372
2	O	-0.13686
3	O	-0.13686

Natural Atomic Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999998320	-19.451158821 Hartree
2	O1 Val(2s)	1.655070390	-0.900000939 Hartree
3	O1 Ryd(3s)	0.013640126	1.290590310 Hartree
4	O1 Ryd(4s)	0.000008230	3.391033030 Hartree
5	O1 Val(2p)	1.357959755	-0.458440500 Hartree
6	O1 Ryd(3p)	0.000586249	0.830488227 Hartree
7	O1 Val(2p)	1.110994498	-0.394609471 Hartree
8	O1 Ryd(3p)	0.007104384	1.004757940 Hartree
9	O1 Val(2p)	1.560347027	-0.455676787 Hartree
10	O1 Ryd(3p)	0.001759125	0.893423539 Hartree
11	O1 Ryd(3d)	0.003905506	1.887589592 Hartree
12	O1 Ryd(3d)	0.002613409	1.765538362 Hartree
13	O1 Ryd(3d)	0.004989640	2.435773666 Hartree
14	O1 Ryd(3d)	0.003423365	2.208789619 Hartree
15	O1 Ryd(3d)	0.003878949	1.896518445 Hartree
16	O2 Cor(1s)	1.999998650	-19.270200032 Hartree
17	O2 Val(2s)	1.843346573	-0.849816764 Hartree
18	O2 Ryd(3s)	0.006731303	1.100195696 Hartree
19	O2 Ryd(4s)	0.000020353	3.233702332 Hartree
20	O2 Val(2p)	1.313670615	-0.333973233 Hartree
21	O2 Ryd(3p)	0.001154066	0.882334050 Hartree
22	O2 Val(2p)	1.238660348	-0.294683943 Hartree
23	O2 Ryd(3p)	0.003770339	0.918441911 Hartree
24	O2 Val(2p)	1.718889345	-0.331654690 Hartree
25	O2 Ryd(3p)	0.001906295	0.915701242 Hartree
26	O2 Ryd(3d)	0.001952636	1.967617512 Hartree
27	O2 Ryd(3d)	0.000690222	1.833961091 Hartree
28	O2 Ryd(3d)	0.002658602	2.280432469 Hartree
29	O2 Ryd(3d)	0.002097268	2.126569141 Hartree
30	O2 Ryd(3d)	0.001313896	1.987198686 Hartree
31	O3 Cor(1s)	1.999998650	-19.270200032 Hartree
32	O3 Val(2s)	1.843346573	-0.849816764 Hartree
33	O3 Ryd(3s)	0.006731303	1.100195696 Hartree
34	O3 Ryd(4s)	0.000020353	3.233702332 Hartree
35	O3 Val(2p)	1.313670615	-0.333973233 Hartree
36	O3 Ryd(3p)	0.001154066	0.882334050 Hartree
37	O3 Val(2p)	1.238660348	-0.294683943 Hartree
38	O3 Ryd(3p)	0.003770339	0.918441911 Hartree
39	O3 Val(2p)	1.718889345	-0.331654690 Hartree
40	O3 Ryd(3p)	0.001906295	0.915701242 Hartree
41	O3 Ryd(3d)	0.001952636	1.967617512 Hartree
42	O3 Ryd(3d)	0.000690222	1.833961091 Hartree
43	O3 Ryd(3d)	0.002658602	2.280432469 Hartree
44	O3 Ryd(3d)	0.002097268	2.126569141 Hartree
45	O3 Ryd(3d)	0.001313896	1.987198686 Hartree

Natural Hybrid Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999998320	-19.451158821 Hartree
2	CR(1)O2 s(100.00%)	1.999998650	-19.270200032 Hartree
3	CR(1)O3 s(100.00%)	1.999998650	-19.270200032 Hartree
4	LP(1)O1 s(55.64%)p0.80(44.31%)d0.00(0.05%)	1.997589550	-0.735595296 Hartree
5	LP(1)O2 s(80.42%)p0.24(19.57%)d0.00(0.01%)	1.998652871	-0.776324014 Hartree
6	LP(2)O2 s(6.13%)p15.31(93.79%)d0.01(0.09%)	1.937410496	-0.386103652 Hartree
7	LP(1)O3 s(80.42%)p0.24(19.57%)d0.00(0.01%)	1.998652871	-0.776324014 Hartree
8	LP(2)O3 s(6.13%)p15.31(93.79%)d0.01(0.09%)	1.937410496	-0.386103652 Hartree
9	LP(3)O3 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.316113782	-0.334584310 Hartree
10	BD(1)O1(O2) 1s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.359917794	-0.458562506 Hartree
11	BD(1)O2(O1) 2s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.315622813	-0.332600821 Hartree
12	BD(2)O1(O2) 1s(22.49%)p3.43(77.26%)d0.01(0.24%)	1.173865492	-0.496205226 Hartree
13	BD(2)O2(O1) 2s(14.08%)p6.07(85.50%)d0.03(0.42%)	0.879141929	-0.290501581 Hartree
14	BD(1)O1(O3) 1s(22.49%)p3.43(77.26%)d0.01(0.24%)	1.173865492	-0.496205226 Hartree
15	BD(1)O3(O1) 3s(14.08%)p6.07(85.50%)d0.03(0.42%)	0.879141929	-0.290501581 Hartree
16	RY(1)O1 s(48.09%)p0.05(2.59%)d1.03(49.33%)	0.009569235	1.375609124 Hartree
17	RY(2)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.005147125	1.885441362 Hartree
18	RY(3)O1 s(0.00%)p1.00(73.44%)d0.36(26.56%)	0.004772108	1.122989922 Hartree
19	RY(4)O1 s(0.00%)p1.00(26.89%)d2.72(73.11%)	0.001119560	2.305267068 Hartree
20	RY(5)O1 s(18.57%)p4.03(74.79%)d0.36(6.64%)	0.000433703	1.313984254 Hartree
21	RY(6)O1 s(63.89%)p0.00(0.05%)d0.56(36.06%)	0.000000000	3.001995882 Hartree
22	RY(7)O1 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000000	1.766404563 Hartree
23	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.831892263 Hartree
24	RY(9)O1 s(33.59%)p0.64(21.62%)d1.33(44.80%)	0.000000583	1.757145647 Hartree
25	RY(10)O1 s(35.24%)p0.05(1.78%)d1.79(62.98%)	0.000000010	2.221613201 Hartree
26	RY(1)O2 s(19.39%)p3.77(73.14%)d0.38(7.47%)	0.003798317	1.037467774 Hartree
27	RY(2)O2 s(0.00%)p1.00(80.14%)d0.25(19.86%)	0.001844728	1.044690996 Hartree
28	RY(3)O2 s(25.59%)p2.31(59.05%)d0.60(15.36%)	0.000290996	1.157946611 Hartree
29	RY(4)O2 s(14.03%)p0.16(2.30%)d5.96(83.66%)	0.000091164	2.398143122 Hartree
30	RY(5)O2 s(0.56%)p6.92(3.88%)d99.99(95.56%)	0.000008031	1.750528899 Hartree
31	RY(6)O2 s(42.56%)p1.22(51.95%)d0.13(5.49%)	0.000000489	1.037411636 Hartree
32	RY(7)O2 s(0.00%)p1.00(17.96%)d4.57(82.04%)	0.000000000	1.829918634 Hartree
33	RY(8)O2 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000000000	1.807930609 Hartree
34	RY(9)O2 s(25.79%)p0.41(10.60%)d2.47(63.61%)	0.000000006	2.489968300 Hartree
35	RY(10)O2 s(71.45%)p0.00(0.22%)d0.40(28.33%)	0.000000023	2.667548987 Hartree
36	RY(1)O3 s(19.39%)p3.77(73.14%)d0.38(7.47%)	0.003798317	1.037467774 Hartree
37	RY(2)O3 s(0.00%)p1.00(80.06%)d0.25(19.94%)	0.001353758	1.046674486 Hartree
38	RY(3)O3 s(25.59%)p2.31(59.05%)d0.60(15.36%)	0.000290996	1.157946611 Hartree
39	RY(4)O3 s(14.03%)p0.16(2.30%)d5.96(83.66%)	0.000091164	2.398143122 Hartree
40	RY(5)O3 s(0.56%)p6.92(3.88%)d99.99(95.56%)	0.000008031	1.750528899 Hartree
41	RY(6)O3 s(71.45%)p0.00(0.22%)d0.40(28.33%)	0.000000023	2.667549034 Hartree
42	RY(7)O3 s(0.00%)p1.00(17.96%)d4.57(82.04%)	0.000000000	1.829901645 Hartree
43	RY(8)O3 s(0.00%)p1.00(2.16%)d45.38(97.84%)	0.000000000	1.807947598 Hartree
44	RY(9)O3 s(25.79%)p0.41(10.60%)d2.47(63.61%)	0.000000006	2.489968250 Hartree
45	RY(10)O3 s(42.56%)p1.22(51.95%)d0.13(5.49%)	0.000000489	1.037411639 Hartree

Natural Bond Orbitals

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	1	1.999998320	-19.451158821 Hartree
2	CR(1)O2	2	1.999998650	-19.270200032 Hartree
3	CR(1)O3	3	1.999998650	-19.270200032 Hartree
4	LP(1)O1	4	1.997589550	-0.735595296 Hartree
5	LP(1)O2	5	1.998652871	-0.776324014 Hartree
6	LP(2)O2	6	1.937410496	-0.386103652 Hartree
7	LP(1)O3	7	1.998652871	-0.776324014 Hartree
8	LP(2)O3	8	1.937410496	-0.386103652 Hartree
9	LP(3)O3	9	1.316113782	-0.334584310 Hartree
10	BD(1)O1-O2	10, 11	1.998646242	-0.540692754 Hartree
11	BD(2)O1-O2	12, 13	1.995836015	-0.997008755 Hartree
12	BD(1)O1-O3	14, 15	1.995836015	-0.997008755 Hartree
13	BD*(1)O1-O2		0.676894365	-0.250470572 Hartree
14	BD*(2)O1-O2		0.057171406	0.210301948 Hartree
15	BD*(1)O1-O3		0.057171406	0.210301948 Hartree
16	RY(1)O1	16	0.009569235	1.375609124 Hartree
17	RY(2)O1	17	0.005147125	1.885441362 Hartree
18	RY(3)O1	18	0.004772108	1.122989922 Hartree
19	RY(4)O1	19	0.001119560	2.305267068 Hartree
20	RY(5)O1	20	0.000433703	1.313984254 Hartree
21	RY(6)O1	21	0.000000000	3.001995882 Hartree
22	RY(7)O1	22	0.000000000	1.766404563 Hartree
23	RY(8)O1	23	0.000000000	0.831892263 Hartree
24	RY(9)O1	24	0.000000583	1.757145647 Hartree
25	RY(10)O1	25	0.000000010	2.221613201 Hartree
26	RY(1)O2	26	0.003798317	1.037467774 Hartree
27	RY(2)O2	27	0.001844728	1.044690996 Hartree
28	RY(3)O2	28	0.000290996	1.157946611 Hartree
29	RY(4)O2	29	0.000091164	2.398143122 Hartree
30	RY(5)O2	30	0.000008031	1.750528899 Hartree
31	RY(6)O2	31	0.000000489	1.037411636 Hartree
32	RY(7)O2	32	0.000000000	1.829918634 Hartree
33	RY(8)O2	33	0.000000000	1.807930609 Hartree
34	RY(9)O2	34	0.000000006	2.489968300 Hartree
35	RY(10)O2	35	0.000000023	2.667548987 Hartree
36	RY(1)O3	36	0.003798317	1.037467774 Hartree
37	RY(2)O3	37	0.001353758	1.046674486 Hartree
38	RY(3)O3	38	0.000290996	1.157946611 Hartree
39	RY(4)O3	39	0.000091164	2.398143122 Hartree
40	RY(5)O3	40	0.000008031	1.750528899 Hartree
41	RY(6)O3	41	0.000000023	2.667549034 Hartree
42	RY(7)O3	42	0.000000000	1.829901645 Hartree
43	RY(8)O3	43	0.000000000	1.807947598 Hartree
44	RY(9)O3	44	0.000000006	2.489968250 Hartree
45	RY(10)O3	45	0.000000489	1.037411639 Hartree

Quote

IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR.

WebMO Job Summary

366875: O3 ozone C2v, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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