WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	H2O
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-76.459526881 Hartree
Dipole Moment	2.0816 Debye
Server	class (387016)
CPU time	73 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	825.7274297	27.54330229682
b	427.9883558	14.27615486578
c	281.8834453	9.40261963828

Atom	Symbol	Charge
1	O	-0.545068
2	H	0.272534
3	H	0.272534

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-19.13301
2	A1	2	-	-1.02119
3	B2	2	-	-0.54212
4	A1	2	-	-0.39772
5	B1	2	-	-0.32254
6	A1	0	-	0.01993
7	B2	0	-	0.09574
8	A1	0	-	0.15088
9	B1	0	-	0.15147
10	B2	0	-	0.17418
11	A1	0	-	0.20429
12	B2	0	-	0.4711
13	A1	0	-	0.48642
14	B2	0	-	0.92221
15	A1	0	-	0.93937
16	B1	0	-	0.99119
17	A1	0	-	1.13537
18	A2	0	-	1.14062
19	B1	0	-	1.2712
20	A1	0	-	1.27369
21	B2	0	-	1.64395
22	A1	0	-	1.68584
23	B2	0	-	1.70591
24	B1	0	-	2.03848
25	A2	0	-	2.03905
26	A1	0	-	2.30756
27	A1	0	-	2.39376
28	B2	0	-	2.49866
29	A1	0	-	2.84177
30	B2	0	-	2.96391
31	B1	0	-	4.92276
32	A1	0	-	5.35376
33	B2	0	-	5.83529
34	B1	0	-	6.76517
35	A2	0	-	6.78959
36	A1	0	-	6.85786
37	A1	0	-	6.91311
38	B2	0	-	7.08932
39	A1	0	-	49.83793
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	-0.92116
2	H	0.46058
3	H	0.46058

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	O1 Cor(1S)	1.999834390	-	-18.917976288
2	O1 Val(2S)	1.748788068	-	-0.960098604
3	O1 Ryd(4S)	0.001190781	-	1.357763757
4	O1 Ryd(3S)	0.000000000	-	0.613701543
5	O1 Ryd(5S)	-0.000000000	-	49.265024783
6	O1 Val(2p)	1.992392831	-	-0.317099560
7	O1 Ryd(3p)	0.001911870	-	0.514232966
8	O1 Ryd(4p)	0.000006624	-	1.691834657
9	O1 Ryd(5p)	0.000000354	-	3.865122086
10	O1 Val(2p)	1.452312253	-	-0.279857867
11	O1 Ryd(3p)	0.003946701	-	0.587817358
12	O1 Ryd(4p)	0.000004556	-	1.937325644
13	O1 Ryd(5p)	0.000000073	-	4.146565395
14	O1 Val(2p)	1.712757126	-	-0.303592627
15	O1 Ryd(3p)	0.000428578	-	0.558645343
16	O1 Ryd(4p)	0.000184875	-	1.852595856
17	O1 Ryd(5p)	0.000001208	-	3.983000300
18	O1 Ryd(3d)	0.000000000	-	1.725601292
19	O1 Ryd(4d)	-0.000000000	-	6.708519874
20	O1 Ryd(3d)	0.002476489	-	1.679808756
21	O1 Ryd(4d)	0.000022843	-	6.674646238
22	O1 Ryd(3d)	0.001275952	-	2.561936632
23	O1 Ryd(4d)	0.000183187	-	7.044486048
24	O1 Ryd(3d)	0.000828538	-	2.014161949
25	O1 Ryd(4d)	0.000009608	-	6.818933171
26	O1 Ryd(3d)	0.002579977	-	1.835444514
27	O1 Ryd(4d)	0.000020904	-	6.791092745
28	H2 Val(1S)	0.535132996	-	0.113537646
29	H2 Ryd(3S)	0.000632031	-	1.333097469
30	H2 Ryd(2S)	0.000143057	-	1.104220240
31	H2 Ryd(2p)	0.001594495	-	1.622155750
32	H2 Ryd(2p)	0.000703848	-	2.340330043
33	H2 Ryd(2p)	0.001214680	-	2.009229820
34	H3 Val(1S)	0.535132996	-	0.113537646
35	H3 Ryd(3S)	0.000632031	-	1.333097469
36	H3 Ryd(2S)	0.000143057	-	1.104220240
37	H3 Ryd(2p)	0.001594495	-	1.622155750
38	H3 Ryd(2p)	0.000703848	-	2.340330043
39	H3 Ryd(2p)	0.001214680	-	2.009229820

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1(H2) 1s(23.43%)p3.26(76.46%)d0.00(0.11%)	1.463519180	-	-0.433096882
2	BD(1)H2(O1) 2s(99.87%)p0.00(0.13%)	0.535841290	-	0.120902668
3	BD(1)O1(H3) 1s(23.43%)p3.26(76.46%)d0.00(0.11%)	1.463519180	-	-0.433096882
4	BD(1)H3(O1) 3s(99.87%)p0.00(0.13%)	0.535841290	-	0.120902668
5	CR(1)O1 s(100.00%)	1.999834363	-	-18.918088793
6	LP(1)O1 s(53.14%)p0.88(46.79%)d0.00(0.08%)	1.997458764	-	-0.663810077
7	LP(2)O1 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.996811010	-	-0.319300246
8	RY*(1)O1 s(99.93%)p0.00(0.07%)d0.00(0.00%)	0.000000000	-	1.354664820
9	RY*(2)O1 s(100.00%)	-0.000000000	-	0.613701543
10	RY*(3)O1 s(100.00%)	-0.000000000	-	49.265024783
11	RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.515071958
12	RY*(5)O1 s(0.00%)p1.00(100.00%)	0.000000000	-	1.691872255
13	RY*(6)O1 s(0.00%)p1.00(100.00%)	-0.000000000	-	3.865124932
14	RY*(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.580651300
15	RY*(8)O1 s(0.00%)p1.00(100.00%)	0.000000000	-	1.937192160
16	RY*(9)O1 s(0.00%)p1.00(100.00%)	0.000000000	-	4.146562374
17	RY*(10)O1 s(0.02%)p99.99(99.98%)d0.00(0.00%)	0.000000430	-	0.558605230
18	RY*(11)O1 s(0.01%)p99.99(99.99%)d0.00(0.00%)	0.000006291	-	1.853289613
19	RY*(12)O1 s(0.00%)p1.00(100.00%)	0.000000414	-	3.983007369
20	RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.725601292
21	RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.708519874
22	RY*(15)O1 s(0.00%)p1.00(0.12%)d99.99(99.88%)	-0.000000000	-	1.681299732
23	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	6.674476512
24	RY*(17)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	-	2.559103331
25	RY*(18)O1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	-	7.043722604
26	RY*(19)O1 s(0.04%)p0.17(0.01%)d99.99(99.95%)	0.000008044	-	2.012702546
27	RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000100	-	6.818905045
28	RY*(21)O1 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000000006	-	1.837033620
29	RY*(22)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000001	-	6.790895947
30	RY*(1)H2 s(0.00%)p1.00(100.00%)	0.001594495	-	1.622155750
31	RY*(2)H2 s(18.97%)p4.27(81.03%)	0.001405152	-	1.504419062
32	RY*(3)H2 s(87.66%)p0.14(12.34%)	0.000538584	-	1.791932123
33	RY*(4)H2 s(87.83%)p0.14(12.17%)	0.000041587	-	0.894568709
34	RY*(5)H2 s(5.67%)p16.64(94.33%)	-0.000000000	-	2.588592657
35	RY*(1)H3 s(0.00%)p1.00(100.00%)	0.001594495	-	1.622155750
36	RY*(2)H3 s(18.97%)p4.27(81.03%)	0.001405152	-	1.504419062
37	RY*(3)H3 s(87.66%)p0.14(12.34%)	0.000538584	-	1.791932123
38	RY*(4)H3 s(87.83%)p0.14(12.17%)	0.000041587	-	0.894568709
39	RY*(5)H3 s(5.67%)p16.64(94.33%)	-0.000000000	-	2.588592657

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1-H2	920, 921	1.999338989	-	-0.753000105
2	BD(1)O1-H3	922, 923	1.999338989	-	-0.753000105
3	CR(1)O1	924	1.999834363	-	-18.918088793
4	LP(1)O1	925	1.997458764	-	-0.663810077
5	LP(2)O1	926	1.996811010	-	-0.319300246
6	RY*(1)O1	927	0.000000000	-	1.354664820
7	RY*(2)O1	928	-0.000000000	-	0.613701543
8	RY*(3)O1	929	-0.000000000	-	49.265024783
9	RY*(4)O1	930	-0.000000000	-	0.515071958
10	RY*(5)O1	931	0.000000000	-	1.691872255
11	RY*(6)O1	932	-0.000000000	-	3.865124932
12	RY*(7)O1	933	0.000000000	-	0.580651300
13	RY*(8)O1	934	0.000000000	-	1.937192160
14	RY*(9)O1	935	0.000000000	-	4.146562374
15	RY*(10)O1	936	0.000000430	-	0.558605230
16	RY*(11)O1	937	0.000006291	-	1.853289613
17	RY*(12)O1	938	0.000000414	-	3.983007369
18	RY*(13)O1	939	0.000000000	-	1.725601292
19	RY*(14)O1	940	0.000000000	-	6.708519874
20	RY*(15)O1	941	-0.000000000	-	1.681299732
21	RY*(16)O1	942	-0.000000000	-	6.674476512
22	RY*(17)O1	943	0.000000000	-	2.559103331
23	RY*(18)O1	944	0.000000000	-	7.043722604
24	RY*(19)O1	945	0.000008044	-	2.012702546
25	RY*(20)O1	946	0.000000100	-	6.818905045
26	RY*(21)O1	947	0.000000006	-	1.837033620
27	RY*(22)O1	948	0.000000001	-	6.790895947
28	RY*(1)H2	949	0.001594495	-	1.622155750
29	RY*(2)H2	950	0.001405152	-	1.504419062
30	RY*(3)H2	951	0.000538584	-	1.791932123
31	RY*(4)H2	952	0.000041587	-	0.894568709
32	RY*(5)H2	953	-0.000000000	-	2.588592657
33	RY*(1)H3	954	0.001594495	-	1.622155750
34	RY*(2)H3	955	0.001405152	-	1.504419062
35	RY*(3)H3	956	0.000538584	-	1.791932123
36	RY*(4)H3	957	0.000041587	-	0.894568709
37	RY*(5)H3	958	-0.000000000	-	2.588592657
38	BD*(1)O1-H2		0.000021479	-	0.440805892
39	BD*(1)O1-H3		0.000021479	-	0.440805892

When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp