WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	HO(2)
Symmetry	C*V
Basis	6-311+G(2d,p)
UB3LYP Energy	-75.7631635669 Hartree
Dipole Moment	1.7770 Debye
Server	class (392821)
CPU time	65.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	O	-0.266844
2	H	0.266844

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	1	α	-19.20678
2	-	1	α	-1.02942
3	-	1	α	-0.48958
4	-	1	α	-0.42854
5	-	1	α	-0.35621
6	-	0	α	0.0243
7	-	0	α	0.13992
8	-	0	α	0.14001
9	-	0	α	0.14884
10	-	0	α	0.18811
11	-	0	α	0.4498
12	-	0	α	0.93456
13	-	0	α	0.94029
14	-	0	α	0.9742
15	-	0	α	1.15218
16	-	0	α	1.17975
17	-	0	α	1.20015
18	-	0	α	1.4191
19	-	0	α	1.41964
20	-	0	α	1.67043
21	-	0	α	1.98561
22	-	0	α	2.01392
23	-	0	α	2.41873
24	-	0	α	2.80514
25	-	0	α	4.80937
26	-	0	α	4.8739
27	-	0	α	5.46381
28	-	0	α	6.59632
29	-	0	α	6.60023
30	-	0	α	6.67151
31	-	0	α	6.73272
32	-	0	α	6.91076
33	-	0	α	49.70185
34	-	1	β	-19.18104
35	-	1	β	-0.95853
36	-	1	β	-0.46357
37	-	1	β	-0.32934
38	-	0	β	-0.18565
39	-	0	β	0.03151
40	-	0	β	0.14452
41	-	0	β	0.15161
42	-	0	β	0.16456
43	-	0	β	0.18999
44	-	0	β	0.45724
45	-	0	β	0.95319
46	-	0	β	0.98647
47	-	0	β	1.01129
48	-	0	β	1.18169
49	-	0	β	1.18484
50	-	0	β	1.23443
51	-	0	β	1.47202
52	-	0	β	1.47798
53	-	0	β	1.68504
54	-	0	β	2.01679
55	-	0	β	2.0173
56	-	0	β	2.42047
57	-	0	β	2.81411
58	-	0	β	4.89644
59	-	0	β	4.92591
60	-	0	β	5.48783
61	-	0	β	6.69871
62	-	0	β	6.71282
63	-	0	β	6.75031
64	-	0	β	6.77442
65	-	0	β	6.95614
66	-	0	β	49.72833
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	0.31154
2	H	0.18846

Natural Population Analysis

Atom	Symbol	Charge
1	O	0.31154
2	H	0.18846

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	O1 Cor(1S)	0.999960419	-	-19.001165188
2	O1 Val(2S)	0.947942599	-	-1.094473067
3	O1 Ryd(4S)	0.000362768	-	1.226509208
4	O1 Ryd(3S)	0.000024127	-	0.439486967
5	O1 Ryd(5S)	0.000000017	-	49.364551636
6	O1 Val(2p)	0.998101048	-	-0.353447023
7	O1 Ryd(3p)	0.000225831	-	0.425901370
8	O1 Ryd(4p)	0.000016634	-	0.880122071
9	O1 Ryd(5p)	0.000000071	-	4.710636636
10	O1 Val(2p)	0.997931535	-	-0.425885381
11	O1 Ryd(3p)	0.000585783	-	0.393557822
12	O1 Ryd(4p)	0.000129331	-	0.857634874
13	O1 Ryd(5p)	0.000002600	-	4.652127752
14	O1 Val(2p)	0.762543885	-	-0.308282660
15	O1 Ryd(3p)	0.000510345	-	0.453597175
16	O1 Ryd(4p)	0.000087300	-	0.972350128
17	O1 Ryd(5p)	0.000011696	-	5.000803418
18	O1 Ryd(3d)	0.000000000	-	1.485996229
19	O1 Ryd(4d)	0.000000000	-	6.533334546
20	O1 Ryd(3d)	0.000893975	-	1.658608924
21	O1 Ryd(4d)	0.000003527	-	6.672900917
22	O1 Ryd(3d)	0.000920145	-	1.613177228
23	O1 Ryd(4d)	0.000002577	-	6.613525485
24	O1 Ryd(3d)	0.000272486	-	1.485950143
25	O1 Ryd(4d)	0.000008689	-	6.532873721
26	O1 Ryd(3d)	0.001795574	-	2.220759603
27	O1 Ryd(4d)	0.000004795	-	6.848246373
28	H2 Val(1S)	0.285879298	-	0.045343759
29	H2 Ryd(3S)	0.000268760	-	1.425828430
30	H2 Ryd(2S)	0.000032590	-	0.993621461
31	H2 Ryd(2p)	0.000758914	-	1.572399468
32	H2 Ryd(2p)	0.000428029	-	1.560563776
33	H2 Ryd(2p)	0.000294653	-	2.597463155

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1(H2) 1s(17.98%)p4.55(81.79%)d0.01(0.23%)	0.713826565	α	-0.432422003
2	BD(1)H2(O1) 2s(99.90%)p0.00(0.10%)	0.286174595	α	0.053986651
3	CR(1)O1 s(100.00%)	0.999960418	α	-19.001217027
4	LP(1)O1 s(82.02%)p0.22(17.93%)d0.00(0.04%)	0.999732747	α	-0.963091089
5	LP(2)O1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.999571971	α	-0.427691364
6	LP(3)O1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.999241086	α	-0.354742957
7	RY*(1)O1 s(99.96%)p0.00(0.04%)d0.00(0.00%)	0.000000055	α	1.224790977
8	RY*(2)O1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000164	α	0.439430225
9	RY*(3)O1 s(100.00%)	0.000000016	α	49.364555092
10	RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	0.425994490
11	RY*(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	0.880177152
12	RY*(6)O1 s(0.00%)p1.00(100.00%)	0.000000000	α	4.710636599
13	RY*(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	α	0.394144212
14	RY*(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	0.857584552
15	RY*(9)O1 s(0.00%)p1.00(100.00%)	0.000000000	α	4.652101048
16	RY*(10)O1 s(0.01%)p1.00(99.99%)d0.00(0.00%)	0.000000071	α	0.451247765
17	RY*(11)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000001058	α	0.972086903
18	RY*(12)O1 s(0.00%)p1.00(100.00%)	0.000000805	α	5.001006760
19	RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.485996229
20	RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	6.533334546
21	RY*(15)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	α	1.659817579
22	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	6.672840032
23	RY*(17)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	α	1.614522258
24	RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	6.613477076
25	RY*(19)O1 s(0.03%)p0.01(0.00%)d99.99(99.97%)	0.000002397	α	1.486609311
26	RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000018	α	6.533012852
27	RY*(21)O1 s(0.01%)p1.00(0.24%)d99.99(99.75%)	0.000000384	α	2.216904296
28	RY*(22)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	6.848293395
29	RY*(1)H2 s(0.00%)p1.00(100.00%)	0.000758914	α	1.572399468
30	RY*(2)H2 s(0.00%)p1.00(100.00%)	0.000428029	α	1.560563776
31	RY*(3)H2 s(98.98%)p0.01(1.02%)	0.000271138	α	1.487704683
32	RY*(4)H2 s(86.08%)p0.16(13.92%)	0.000029569	α	1.243150069
33	RY*(5)H2 s(15.04%)p5.65(84.96%)	-0.000000000	α	2.277415402
34	BD(1)O1(H2) 1s(17.98%)p4.55(81.79%)d0.01(0.23%)	0.689668705	β	-0.388961781
35	BD(1)H2(O1) 2s(99.90%)p0.00(0.10%)	0.310331867	β	0.042842352
36	CR(1)O1 s(100.00%)	0.999959203	β	-18.978121065
37	LP(1)O1 s(82.02%)p0.22(17.93%)d0.00(0.04%)	0.999803260	β	-0.883091464
38	LP(2)O1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.999022348	β	-0.327485809
39	LP(3)O1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.000000056	β	1.255398740
40	RY*(1)O1 s(99.96%)p0.00(0.04%)d0.00(0.00%)	0.000000164	β	0.442185241
41	RY*(2)O1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000016	β	49.390766021
42	RY*(3)O1 s(100.00%)	0.000000000	β	0.436609292
43	RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	β	0.887176086
44	RY*(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	4.730593721
45	RY*(6)O1 s(0.00%)p1.00(100.00%)	0.000000000	β	-0.174270643
46	RY*(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	0.458067830
47	RY*(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	0.899609416
48	RY*(9)O1 s(0.00%)p1.00(100.00%)	0.000000000	β	4.754816890
49	RY*(10)O1 s(0.01%)p1.00(99.99%)d0.00(0.00%)	0.000000821	β	0.458797654
50	RY*(11)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000842	β	0.979235126
51	RY*(12)O1 s(0.00%)p1.00(100.00%)	0.000000667	β	5.022755975
52	RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.545538121
53	RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	6.625194008
54	RY*(15)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	β	1.669538899
55	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	6.689475235
56	RY*(17)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	β	1.676343932
57	RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	6.711515743
58	RY*(19)O1 s(0.03%)p0.01(0.00%)d99.99(99.97%)	0.000000257	β	1.552566017
59	RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000014	β	6.639806329
60	RY*(21)O1 s(0.01%)p1.00(0.24%)d99.99(99.75%)	0.000002421	β	2.242872946
61	RY*(22)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000002	β	6.897754665
62	RY*(1)H2 s(0.00%)p1.00(100.00%)	0.000977652	β	1.568053408
63	RY*(2)H2 s(0.00%)p1.00(100.00%)	0.000197881	β	1.623257456
64	RY*(3)H2 s(98.98%)p0.01(1.02%)	0.000033823	β	1.680720833
65	RY*(4)H2 s(86.08%)p0.16(13.92%)	0.000000000	β	1.566575115
66	RY*(5)H2 s(15.04%)p5.65(84.96%)	-0.000000000	β	1.711681675

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1-H2	34, 35	1.000000000	α	-0.759915684
2	CR(1)O1	36	0.999960418	α	-19.001217027
3	LP(1)O1	37	0.999732747	α	-0.963091089
4	LP(2)O1	38	0.999571971	α	-0.427691364
5	LP(3)O1	39	0.999241086	α	-0.354742957
6	RY*(1)O1	40	0.000000055	α	1.224790977
7	RY*(2)O1	41	0.000000164	α	0.439430225
8	RY*(3)O1	42	0.000000016	α	49.364555092
9	RY*(4)O1	43	0.000000000	α	0.425994490
10	RY*(5)O1	44	0.000000000	α	0.880177152
11	RY*(6)O1	45	0.000000000	α	4.710636599
12	RY*(7)O1	46	-0.000000000	α	0.394144212
13	RY*(8)O1	47	0.000000000	α	0.857584552
14	RY*(9)O1	48	0.000000000	α	4.652101048
15	RY*(10)O1	49	0.000000071	α	0.451247765
16	RY*(11)O1	50	0.000001058	α	0.972086903
17	RY*(12)O1	51	0.000000805	α	5.001006760
18	RY*(13)O1	52	0.000000000	α	1.485996229
19	RY*(14)O1	53	0.000000000	α	6.533334546
20	RY*(15)O1	54	0.000000000	α	1.659817579
21	RY*(16)O1	55	0.000000000	α	6.672840032
22	RY*(17)O1	56	0.000000000	α	1.614522258
23	RY*(18)O1	57	-0.000000000	α	6.613477076
24	RY*(19)O1	58	0.000002397	α	1.486609311
25	RY*(20)O1	59	0.000000018	α	6.533012852
26	RY*(21)O1	60	0.000000384	α	2.216904296
27	RY*(22)O1	61	0.000000000	α	6.848293395
28	RY*(1)H2	62	0.000758914	α	1.572399468
29	RY*(2)H2	63	0.000428029	α	1.560563776
30	RY*(3)H2	64	0.000271138	α	1.487704683
31	RY*(4)H2	65	0.000029569	α	1.243150069
32	RY*(5)H2	66	-0.000000000	α	2.277415402
33	BD*(1)O1-H2		0.000001160	α	0.381480332
34	BD(1)O1-H2	67, 68	1.000000000	β	-0.740556853
35	CR(1)O1	69	0.999959203	β	-18.978121055
36	LP(1)O1	70	0.999803259	β	-0.883091463
37	LP(2)O1	71	0.999022348	β	-0.327485809
38	LP(3)O1	72	0.000000056	β	1.255398740
39	RY*(1)O1	73	0.000000164	β	0.442185241
40	RY*(2)O1	74	0.000000016	β	49.390766021
41	RY*(3)O1	75	0.000000000	β	0.436609292
42	RY*(4)O1	76	-0.000000000	β	0.887176086
43	RY*(5)O1	77	0.000000000	β	4.730593721
44	RY*(6)O1	78	0.000000000	β	-0.174270643
45	RY*(7)O1	79	0.000000000	β	0.458067830
46	RY*(8)O1	80	0.000000000	β	0.899609416
47	RY*(9)O1	81	0.000000000	β	4.754816890
48	RY*(10)O1	82	0.000000821	β	0.458797654
49	RY*(11)O1	83	0.000000842	β	0.979235126
50	RY*(12)O1	84	0.000000667	β	5.022755975
51	RY*(13)O1	85	0.000000000	β	1.545538121
52	RY*(14)O1	86	0.000000000	β	6.625194008
53	RY*(15)O1	87	0.000000000	β	1.669538899
54	RY*(16)O1	88	0.000000000	β	6.689475235
55	RY*(17)O1	89	0.000000000	β	1.676343932
56	RY*(18)O1	90	0.000000000	β	6.711515743
57	RY*(19)O1	91	0.000000257	β	1.552566017
58	RY*(20)O1	92	0.000000014	β	6.639806329
59	RY*(21)O1	93	0.000002421	β	2.242872946
60	RY*(22)O1	94	0.000000002	β	6.897754665
61	RY*(1)H2	95	0.000977652	β	1.568053408
62	RY*(2)H2	96	0.000197881	β	1.623257456
63	RY*(3)H2	97	0.000033823	β	1.680720833
64	RY*(4)H2	98	0.000000000	β	1.566575115
65	RY*(5)H2	99	-0.000000000	β	1.711681675
66	BD*(1)O1-H2		0.000000572	β	0.394437423

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