WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	O₂
Symmetry	D*H
Basis	6-311+G(2d,p)
RB3LYP Energy	-150.313161456 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331816)
CPU time	1.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	43.3041939	1.44447242565
c	43.3041939	1.44447242565

Partial Charges

Atom	Symbol	Charge
1	O	0.000000
2	O	0.000000

Molecular Orbitals

Display Range		- / 54
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-19.29100 Hartree
2	SGU	2	-19.29075 Hartree
3	SGG	2	-1.29817 Hartree
4	SGU	2	-0.81199 Hartree
5	SGG	2	-0.55070 Hartree
6	PIU	2	-0.53399 Hartree
7	PIU	2	-0.52696 Hartree
8	PIG	2	-0.26590 Hartree
9	PIG	0	-0.19470 Hartree
10	SGG	0	0.08083 Hartree
11	SGU	0	0.08459 Hartree
12	PIU	0	0.12626 Hartree
13	PIU	0	0.13301 Hartree
14	SGG	0	0.19003 Hartree
15	PIG	0	0.20612 Hartree
16	PIG	0	0.20644 Hartree
17	SGU	0	0.25247 Hartree
18	SGU	0	0.33620 Hartree
19	SGU	0	0.89655 Hartree
20	PIU	0	0.92549 Hartree
21	-	0	0.93385 Hartree
22	PIU	0	0.94320 Hartree
23	PIG	0	1.00746 Hartree
24	PIG	0	1.01966 Hartree
25	-	0	1.14573 Hartree
26	-	0	1.21559 Hartree
27	-	0	1.21998 Hartree
28	PIU	0	1.27481 Hartree
29	PIU	0	1.30320 Hartree
30	-	0	1.48142 Hartree
31	-	0	1.61850 Hartree
32	-	0	1.62112 Hartree
33	SGG	0	2.20126 Hartree
34	PIG	0	2.21161 Hartree
35	PIG	0	2.23843 Hartree
36	SGU	0	2.48053 Hartree
37	PIU	0	4.70065 Hartree
38	SGG	0	4.71412 Hartree
39	PIU	0	4.72485 Hartree
40	PIG	0	4.94882 Hartree
41	PIG	0	4.97521 Hartree
42	SGU	0	6.17729 Hartree
43	-	0	6.52604 Hartree
44	-	0	6.52977 Hartree
45	-	0	6.65208 Hartree
46	-	0	6.65581 Hartree
47	PIU	0	6.71573 Hartree
48	PIU	0	6.74289 Hartree
49	PIG	0	6.76099 Hartree
50	PIG	0	6.78582 Hartree
51	-	0	6.91871 Hartree
52	-	0	7.07527 Hartree
53	SGG	0	49.66371 Hartree
54	SGU	0	49.71334 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	0.00000
2	O	0.00000

Natural Atomic Orbitals

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999996131	-19.290395568 Hartree
2	O1 Val(2s)	1.802464465	-0.866532387 Hartree
3	O1 Ryd(3s)	0.014713357	0.706541026 Hartree
4	O1 Ryd(4s)	0.000244861	1.843725890 Hartree
5	O1 Ryd(5s)	0.000000022	47.653985600 Hartree
6	O1 Val(2p)	1.989982861	-0.390833679 Hartree
7	O1 Ryd(3p)	0.007295936	0.583117832 Hartree
8	O1 Ryd(5p)	0.000004948	0.839542441 Hartree
9	O1 Ryd(4p)	0.000011845	4.590862968 Hartree
10	O1 Val(2p)	0.996278124	-0.356879949 Hartree
11	O1 Ryd(3p)	0.000024659	0.572737267 Hartree
12	O1 Ryd(4p)	0.000010890	0.831129257 Hartree
13	O1 Ryd(5p)	0.000000489	4.565127844 Hartree
14	O1 Val(2p)	1.171489447	-0.314462363 Hartree
15	O1 Ryd(3p)	0.005420516	1.023591080 Hartree
16	O1 Ryd(4p)	0.000029767	2.124180125 Hartree
17	O1 Ryd(5p)	0.000015361	4.545293577 Hartree
18	O1 Ryd(3d)	0.000000000	1.601779828 Hartree
19	O1 Ryd(4d)	0.000000000	6.404328554 Hartree
20	O1 Ryd(3d)	0.002695408	1.899147913 Hartree
21	O1 Ryd(4d)	0.000009003	6.617931398 Hartree
22	O1 Ryd(3d)	0.003682450	1.871153895 Hartree
23	O1 Ryd(4d)	0.000003387	6.591524933 Hartree
24	O1 Ryd(3d)	0.000108375	1.603575743 Hartree
25	O1 Ryd(4d)	0.000000189	6.407982369 Hartree
26	O1 Ryd(3d)	0.005511344	2.254132974 Hartree
27	O1 Ryd(4d)	0.000006164	6.873368182 Hartree
28	O2 Cor(1s)	1.999996131	-19.290395568 Hartree
29	O2 Val(2s)	1.802464465	-0.866532387 Hartree
30	O2 Ryd(3s)	0.014713357	0.706541026 Hartree
31	O2 Ryd(4s)	0.000244861	1.843725890 Hartree
32	O2 Ryd(5s)	0.000000022	47.653985600 Hartree
33	O2 Val(2p)	1.989982861	-0.390833679 Hartree
34	O2 Ryd(3p)	0.007295936	0.583117832 Hartree
35	O2 Ryd(5p)	0.000004948	0.839542442 Hartree
36	O2 Ryd(4p)	0.000011845	4.590862967 Hartree
37	O2 Val(2p)	0.996278124	-0.356879949 Hartree
38	O2 Ryd(3p)	0.000024659	0.572737267 Hartree
39	O2 Ryd(4p)	0.000010890	0.831129258 Hartree
40	O2 Ryd(5p)	0.000000489	4.565127842 Hartree
41	O2 Val(2p)	1.171489447	-0.314462363 Hartree
42	O2 Ryd(3p)	0.005420516	1.023591080 Hartree
43	O2 Ryd(4p)	0.000029767	2.124180128 Hartree
44	O2 Ryd(5p)	0.000015361	4.545293574 Hartree
45	O2 Ryd(3d)	0.000000000	1.601779828 Hartree
46	O2 Ryd(4d)	0.000000000	6.404328554 Hartree
47	O2 Ryd(3d)	0.002695408	1.899147913 Hartree
48	O2 Ryd(4d)	0.000009003	6.617931398 Hartree
49	O2 Ryd(3d)	0.003682450	1.871153895 Hartree
50	O2 Ryd(4d)	0.000003387	6.591524933 Hartree
51	O2 Ryd(3d)	0.000108375	1.603575743 Hartree
52	O2 Ryd(4d)	0.000000189	6.407982369 Hartree
53	O2 Ryd(3d)	0.005511344	2.254132974 Hartree
54	O2 Ryd(4d)	0.000006164	6.873368182 Hartree

Natural Hybrid Orbitals

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999996131	-19.290395568 Hartree
2	CR(1)O2 s(100.00%)	1.999996131	-19.290395568 Hartree
3	LP(1)O1 s(80.63%)p0.24(19.34%)d0.00(0.03%)	1.998516080	-0.811583158 Hartree
4	LP(2)O1 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.993818180	-0.392517139 Hartree
5	LP(1)O2 s(80.63%)p0.24(19.34%)d0.00(0.03%)	1.998516080	-0.811583158 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.993818180	-0.392517139 Hartree
7	BD(1)O1(O2) 1s(20.48%)p3.86(79.01%)d0.02(0.51%)	1.000000009	-0.346536605 Hartree
8	BD(1)O2(O1) 2s(20.48%)p3.86(79.01%)d0.02(0.51%)	1.000000009	-0.346536605 Hartree
9	BD(2)O1(O2) 1s(0.00%)p1.00(99.63%)d0.00(0.37%)	1.000000000	-0.355529231 Hartree
10	BD(2)O2(O1) 2s(0.00%)p1.00(99.63%)d0.00(0.37%)	1.000000000	-0.355529231 Hartree
11	RY(1)O1 s(0.00%)p1.00(77.90%)d0.28(22.10%)	0.006181820	0.866377076 Hartree
12	RY(2)O1 s(79.20%)p0.26(20.52%)d0.00(0.28%)	0.001484356	0.688363014 Hartree
13	RY(3)O1 s(16.09%)p4.73(76.05%)d0.49(7.86%)	0.000001971	2.709653820 Hartree
14	RY(4)O1 s(0.88%)p34.17(30.20%)d77.98(68.92%)	0.000001453	3.069372646 Hartree
15	RY(5)O1 s(62.58%)p0.44(27.24%)d0.16(10.19%)	0.000000000	33.046556353 Hartree
16	RY(6)O1 s(63.95%)p0.37(23.38%)d0.20(12.66%)	0.000000000	3.230870074 Hartree
17	RY(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.908082039 Hartree
18	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.488052443 Hartree
19	RY(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.572378425 Hartree
20	RY(10)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.831261089 Hartree
21	RY(11)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	4.565114648 Hartree
22	RY(12)O1 s(34.40%)p1.90(65.43%)d0.01(0.18%)	0.000000000	2.899691013 Hartree
23	RY(13)O1 s(39.14%)p1.16(45.26%)d0.40(15.59%)	0.000000000	14.004463898 Hartree
24	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.601779828 Hartree
25	RY(15)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.404328554 Hartree
26	RY(16)O1 s(0.00%)p1.00(22.11%)d3.52(77.89%)	0.000000000	1.675253054 Hartree
27	RY(17)O1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	6.594521401 Hartree
28	RY(18)O1 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000000000	1.869926316 Hartree
29	RY(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.591641999 Hartree
30	RY(20)O1 s(0.03%)p1.61(0.05%)d99.99(99.93%)	0.000000000	1.604504746 Hartree
31	RY(21)O1 s(0.19%)p2.47(0.47%)d99.99(99.34%)	0.000000000	6.378065031 Hartree
32	RY(22)O1 s(2.42%)p5.39(13.06%)d34.88(84.52%)	0.000000000	7.381960984 Hartree
33	RY(1)O2 s(0.00%)p1.00(77.90%)d0.28(22.10%)	0.006181820	0.866377076 Hartree
34	RY(2)O2 s(79.20%)p0.26(20.52%)d0.00(0.28%)	0.001484356	0.688363014 Hartree
35	RY(3)O2 s(16.09%)p4.73(76.05%)d0.49(7.86%)	0.000001971	2.709653618 Hartree
36	RY(4)O2 s(0.88%)p34.17(30.20%)d77.98(68.92%)	0.000001453	3.069372770 Hartree
37	RY(5)O2 s(92.14%)p0.04(3.85%)d0.04(4.01%)	0.000000000	40.711362806 Hartree
38	RY(6)O2 s(32.33%)p2.00(64.78%)d0.09(2.88%)	0.000000000	4.007454943 Hartree
39	RY(7)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.844037132 Hartree
40	RY(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	4.552097349 Hartree
41	RY(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.572378425 Hartree
42	RY(10)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.831261091 Hartree
43	RY(11)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	4.565114647 Hartree
44	RY(12)O2 s(46.61%)p0.99(46.07%)d0.16(7.32%)	0.000000000	1.765191126 Hartree
45	RY(13)O2 s(28.38%)p1.72(48.69%)d0.81(22.93%)	0.000000000	7.541062705 Hartree
46	RY(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.601779828 Hartree
47	RY(15)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.404328554 Hartree
48	RY(16)O2 s(0.00%)p1.00(22.11%)d3.52(77.89%)	0.000000000	1.675253054 Hartree
49	RY(17)O2 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	6.594521401 Hartree
50	RY(18)O2 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000000000	1.869926316 Hartree
51	RY(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.591641999 Hartree
52	RY(20)O2 s(0.03%)p1.61(0.05%)d99.99(99.93%)	0.000000000	1.604504746 Hartree
53	RY(21)O2 s(0.11%)p2.60(0.28%)d99.99(99.61%)	0.000000000	6.394455946 Hartree
54	RY(22)O2 s(3.10%)p3.60(11.17%)d27.64(85.73%)	0.000000000	6.522079905 Hartree

Natural Bond Orbitals

Display Range		- / 54
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	671	1.999996131	-19.290395568 Hartree
2	CR(1)O2	672	1.999996131	-19.290395568 Hartree
3	LP(1)O1	673	1.998516080	-0.811583158 Hartree
4	LP(2)O1	674	1.993818180	-0.392517139 Hartree
5	LP(1)O2	675	1.998516080	-0.811583158 Hartree
6	LP(2)O2	676	1.993818180	-0.392517139 Hartree
7	BD(1)O1-O2	677, 678	2.000000000	-1.036333556 Hartree
8	BD(2)O1-O2	679, 680	2.000000000	-0.533988035 Hartree
9	BD*(1)O1-O2		0.000000017	0.343260345 Hartree
10	BD*(2)O1-O2		0.000000000	-0.177070427 Hartree
11	RY(1)O1	681	0.006181820	0.866377076 Hartree
12	RY(2)O1	682	0.001484356	0.688363014 Hartree
13	RY(3)O1	683	0.000001971	2.709653820 Hartree
14	RY(4)O1	684	0.000001453	3.069372646 Hartree
15	RY(5)O1	685	0.000000000	33.046556353 Hartree
16	RY(6)O1	686	0.000000000	3.230870074 Hartree
17	RY(7)O1	687	0.000000000	2.908082039 Hartree
18	RY(8)O1	688	0.000000000	2.488052443 Hartree
19	RY(9)O1	689	0.000000000	0.572378425 Hartree
20	RY(10)O1	690	0.000000000	0.831261089 Hartree
21	RY(11)O1	691	0.000000000	4.565114648 Hartree
22	RY(12)O1	692	0.000000000	2.899691013 Hartree
23	RY(13)O1	693	0.000000000	14.004463898 Hartree
24	RY(14)O1	694	0.000000000	1.601779828 Hartree
25	RY(15)O1	695	0.000000000	6.404328554 Hartree
26	RY(16)O1	696	0.000000000	1.675253054 Hartree
27	RY(17)O1	697	0.000000000	6.594521401 Hartree
28	RY(18)O1	698	0.000000000	1.869926316 Hartree
29	RY(19)O1	699	0.000000000	6.591641999 Hartree
30	RY(20)O1	700	0.000000000	1.604504746 Hartree
31	RY(21)O1	701	0.000000000	6.378065031 Hartree
32	RY(22)O1	702	0.000000000	7.381960984 Hartree
33	RY(1)O2	703	0.006181820	0.866377076 Hartree
34	RY(2)O2	704	0.001484356	0.688363014 Hartree
35	RY(3)O2	705	0.000001971	2.709653618 Hartree
36	RY(4)O2	706	0.000001453	3.069372770 Hartree
37	RY(5)O2	707	0.000000000	40.711362806 Hartree
38	RY(6)O2	708	0.000000000	4.007454943 Hartree
39	RY(7)O2	709	0.000000000	0.844037132 Hartree
40	RY(8)O2	710	0.000000000	4.552097349 Hartree
41	RY(9)O2	711	0.000000000	0.572378425 Hartree
42	RY(10)O2	712	0.000000000	0.831261091 Hartree
43	RY(11)O2	713	0.000000000	4.565114647 Hartree
44	RY(12)O2	714	0.000000000	1.765191126 Hartree
45	RY(13)O2	715	0.000000000	7.541062705 Hartree
46	RY(14)O2	716	0.000000000	1.601779828 Hartree
47	RY(15)O2	717	0.000000000	6.404328554 Hartree
48	RY(16)O2	718	0.000000000	1.675253054 Hartree
49	RY(17)O2	719	0.000000000	6.594521401 Hartree
50	RY(18)O2	720	0.000000000	1.869926316 Hartree
51	RY(19)O2	721	0.000000000	6.591641999 Hartree
52	RY(20)O2	722	0.000000000	1.604504746 Hartree
53	RY(21)O2	723	0.000000000	6.394455946 Hartree
54	RY(22)O2	724	0.000000000	6.522079905 Hartree

Quote

HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK

WebMO Job Summary

324063: O2 Singlet, 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

Quote