WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) EmpiricalDispersion=GD3BJ
Method	B3LYP
Stoichiometry	FH2O(1-)
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-176.395446002 Hartree
Dipole Moment	2.5640 Debye
Server	class (396928)
CPU time	68.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	O	-0.825059
2	H	0.487762
3	H	0.201220
4	F	-0.863923

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-24.30258
2	-	2	-	-18.87955
3	-	2	-	-0.79307
4	-	2	-	-0.74756
5	-	2	-	-0.2751
6	-	2	-	-0.1701
7	-	2	-	-0.08441
8	-	2	-	-0.06389
9	-	2	-	-0.05848
10	-	2	-	-0.05749
11	-	0	-	0.22928
12	-	0	-	0.31195
13	-	0	-	0.32606
14	-	0	-	0.33839
15	-	0	-	0.36563
16	-	0	-	0.38758
17	-	0	-	0.44797
18	-	0	-	0.44908
19	-	0	-	0.53291
20	-	0	-	0.61197
21	-	0	-	0.68149
22	-	0	-	0.80517
23	-	0	-	1.15255
24	-	0	-	1.21159
25	-	0	-	1.21276
26	-	0	-	1.36694
27	-	0	-	1.38377
28	-	0	-	1.49035
29	-	0	-	1.54749
30	-	0	-	1.5788
31	-	0	-	1.581
32	-	0	-	1.64864
33	-	0	-	1.87405
34	-	0	-	1.88971
35	-	0	-	1.91405
36	-	0	-	2.08658
37	-	0	-	2.16213
38	-	0	-	2.26939
39	-	0	-	2.32074
40	-	0	-	2.33532
41	-	0	-	2.33637
42	-	0	-	2.61899
43	-	0	-	2.62455
44	-	0	-	2.69966
45	-	0	-	2.81724
46	-	0	-	2.92758
47	-	0	-	3.18617
48	-	0	-	3.56414
49	-	0	-	5.16897
50	-	0	-	5.58195
51	-	0	-	5.99472
52	-	0	-	6.61017
53	-	0	-	6.61167
54	-	0	-	6.78418
55	-	0	-	7.02008
56	-	0	-	7.04404
57	-	0	-	7.15009
58	-	0	-	7.16305
59	-	0	-	7.43224
60	-	0	-	9.3912
61	-	0	-	9.39178
62	-	0	-	9.43269
63	-	0	-	9.43668
64	-	0	-	9.81282
65	-	0	-	50.112
66	-	0	-	67.10275
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-1.05844
2	H	0.50834
3	H	0.41914
4	F	-0.86904

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	O1 Cor(1S)	1.999842946	-	-18.661926643
2	O1 Val(2S)	1.770312598	-	-0.723242373
3	O1 Ryd(4S)	0.001416534	-	1.693575721
4	O1 Ryd(3S)	0.000255348	-	0.605997233
5	O1 Ryd(5S)	0.000000342	-	49.904393948
6	O1 Val(2p)	1.562319694	-	-0.044134726
7	O1 Ryd(3p)	0.002837985	-	0.695835768
8	O1 Ryd(4p)	0.000193377	-	1.608356079
9	O1 Ryd(5p)	0.000007496	-	4.916285507
10	O1 Val(2p)	1.716688709	-	-0.065451503
11	O1 Ryd(3p)	0.002535714	-	0.675727795
12	O1 Ryd(4p)	0.000164902	-	1.577032101
13	O1 Ryd(5p)	0.000033648	-	4.858447642
14	O1 Val(2p)	1.994234497	-	-0.075147921
15	O1 Ryd(3p)	0.001780881	-	0.609125054
16	O1 Ryd(4p)	0.000008494	-	1.500634226
17	O1 Ryd(5p)	0.000000958	-	4.634186343
18	O1 Ryd(3d)	0.001374773	-	2.108784506
19	O1 Ryd(4d)	0.000025126	-	7.075000613
20	O1 Ryd(3d)	0.001365231	-	1.932550357
21	O1 Ryd(4d)	0.000012441	-	6.944713257
22	O1 Ryd(3d)	0.000365672	-	1.917572437
23	O1 Ryd(4d)	0.000005600	-	6.954199861
24	O1 Ryd(3d)	0.001180390	-	2.709853768
25	O1 Ryd(4d)	0.000119940	-	7.353335369
26	O1 Ryd(3d)	0.001351538	-	2.179871813
27	O1 Ryd(4d)	0.000004216	-	7.079665255
28	H2 Val(1S)	0.484625427	-	0.365149038
29	H2 Ryd(3S)	0.003755580	-	2.066491317
30	H2 Ryd(2S)	0.000098710	-	1.425333827
31	H2 Ryd(2p)	0.000660494	-	2.007817566
32	H2 Ryd(2p)	0.001766440	-	3.225332092
33	H2 Ryd(2p)	0.000751061	-	1.951736831
34	H3 Val(1S)	0.576205344	-	0.322339550
35	H3 Ryd(2S)	0.000898382	-	0.805283008
36	H3 Ryd(3S)	0.000202577	-	2.048489624
37	H3 Ryd(2p)	0.000728971	-	2.836169189
38	H3 Ryd(2p)	0.001097863	-	1.947227623
39	H3 Ryd(2p)	0.001727986	-	1.839726664
40	F4 Cor(1S)	1.999996398	-	-24.173872446
41	F4 Val(2S)	1.976521799	-	-0.887513549
42	F4 Ryd(3S)	0.000242769	-	1.100044059
43	F4 Ryd(4S)	0.000133845	-	1.915805357
44	F4 Ryd(5S)	0.000000020	-	66.786542990
45	F4 Val(2p)	1.998933306	-	-0.063227689
46	F4 Ryd(3p)	0.000105480	-	0.467574920
47	F4 Ryd(4p)	0.000007048	-	1.627119241
48	F4 Ryd(5p)	0.000000508	-	6.541306457
49	F4 Val(2p)	1.892261126	-	-0.054489695
50	F4 Ryd(3p)	0.000314844	-	0.551749719
51	F4 Ryd(4p)	0.000140936	-	1.827756745
52	F4 Ryd(5p)	0.000003392	-	6.656739800
53	F4 Val(2p)	1.999559114	-	-0.062638878
54	F4 Ryd(3p)	0.000041897	-	0.466611083
55	F4 Ryd(4p)	0.000005493	-	1.627840000
56	F4 Ryd(5p)	0.000000449	-	6.541220689
57	F4 Ryd(3d)	0.000132634	-	2.388580976
58	F4 Ryd(4d)	0.000000138	-	9.400900778
59	F4 Ryd(3d)	0.000000016	-	2.346820472
60	F4 Ryd(4d)	0.000000000	-	9.379684935
61	F4 Ryd(3d)	0.000139715	-	2.385613359
62	F4 Ryd(4d)	0.000000492	-	9.399721768
63	F4 Ryd(3d)	0.000362967	-	2.698334416
64	F4 Ryd(4d)	0.000006774	-	9.528260778
65	F4 Ryd(3d)	0.000128373	-	2.464561551
66	F4 Ryd(4d)	0.000002577	-	9.429531621

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1(H2) 1s(28.10%)p2.56(71.81%)d0.00(0.09%)	1.639277956	-	-0.240070610
2	BD(1)H2(O1) 2s(99.75%)p0.00(0.25%)	0.484139298	-	0.379993410
3	BD(1)O1(H3) 1s(21.68%)p3.61(78.21%)d0.00(0.10%)	1.422508915	-	-0.166020986
4	BD(1)H3(O1) 3s(99.90%)p0.00(0.10%)	0.576796656	-	0.329187113
5	CR(1)O1 s(100.00%)	1.999842903	-	-18.662223025
6	CR(1)F4 s(100.00%)	1.999996398	-	-24.173893809
7	LP(1)O1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.997640530	-	-0.076634342
8	LP(2)O1 s(50.23%)p0.99(49.71%)d0.00(0.05%)	1.997121412	-	-0.416289284
9	LP(1)F4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.999686975	-	-0.062739635
10	LP(2)F4 s(9.18%)p9.90(90.82%)d0.00(0.01%)	1.999257302	-	-0.138699868
11	LP(3)F4 s(73.38%)p0.36(26.62%)d0.00(0.00%)	1.999078595	-	-0.669521614
12	LP(4)F4 s(17.44%)p4.73(82.53%)d0.00(0.02%)	1.870288458	-	-0.197324755
13	RY*(1)O1 s(21.65%)p3.51(76.02%)d0.11(2.33%)	0.001525800	-	0.758055201
14	RY*(2)O1 s(14.62%)p5.20(75.96%)d0.64(9.41%)	0.000369343	-	0.700618215
15	RY*(3)O1 s(0.00%)p1.00(77.07%)d0.30(22.93%)	0.000133244	-	0.783722587
16	RY*(4)O1 s(83.58%)p0.20(16.42%)d0.00(0.01%)	0.000003832	-	0.942915312
17	RY*(5)O1 s(0.26%)p99.99(99.57%)d0.65(0.17%)	0.000002836	-	1.652397163
18	RY*(6)O1 s(0.04%)p99.99(99.93%)d0.59(0.03%)	0.000000640	-	4.959476048
19	RY*(7)O1 s(65.04%)p0.36(23.42%)d0.18(11.54%)	0.000001927	-	1.378318147
20	RY*(8)O1 s(0.44%)p99.99(99.49%)d0.16(0.07%)	0.000001858	-	1.638178763
21	RY*(9)O1 s(0.46%)p99.99(99.51%)d0.06(0.03%)	0.000001088	-	4.884247247
22	RY*(10)O1 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000001	-	49.906644920
23	RY*(11)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.641307573
24	RY*(12)O1 s(0.00%)p1.00(99.92%)d0.00(0.08%)	-0.000000000	-	4.661897972
25	RY*(13)O1 s(13.27%)p0.57(7.58%)d5.96(79.14%)	0.000000604	-	1.886317102
26	RY*(14)O1 s(0.06%)p6.18(0.38%)d99.99(99.56%)	0.000000002	-	7.059587809
27	RY*(15)O1 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000000000	-	1.928227687
28	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.944599808
29	RY*(17)O1 s(0.00%)p1.00(21.80%)d3.59(78.20%)	0.000000000	-	1.601728022
30	RY*(18)O1 s(0.00%)p1.00(1.00%)d98.93(99.00%)	0.000000000	-	6.932984304
31	RY*(19)O1 s(0.22%)p3.66(0.80%)d99.99(98.98%)	0.000000094	-	2.681138010
32	RY*(20)O1 s(0.15%)p3.89(0.59%)d99.99(99.26%)	0.000000229	-	7.343707400
33	RY*(21)O1 s(0.16%)p3.06(0.48%)d99.99(99.36%)	0.000005452	-	2.177184854
34	RY*(22)O1 s(0.03%)p3.32(0.10%)d99.99(99.86%)	0.000000383	-	7.063225592
35	RY*(1)H2 s(75.16%)p0.33(24.84%)	0.005214158	-	2.330138954
36	RY*(2)H2 s(14.00%)p6.15(86.00%)	0.001016096	-	2.582021090
37	RY*(3)H2 s(0.00%)p1.00(100.00%)	0.000751061	-	1.951736831
38	RY*(4)H2 s(18.84%)p4.31(81.16%)	0.000472396	-	2.435457341
39	RY*(5)H2 s(92.25%)p0.08(7.75%)	0.000064705	-	1.362513045
40	RY*(1)H3 s(0.00%)p1.00(100.00%)	0.001727986	-	1.839726664
41	RY*(2)H3 s(16.53%)p5.05(83.47%)	0.001294472	-	1.715501187
42	RY*(3)H3 s(82.96%)p0.21(17.04%)	0.000829619	-	1.044406100
43	RY*(4)H3 s(93.74%)p0.07(6.26%)	0.000212154	-	2.112286451
44	RY*(5)H3 s(6.87%)p13.55(93.13%)	0.000000237	-	2.758128143
45	RY*(1)F4 s(25.54%)p2.67(68.16%)d0.25(6.30%)	0.000471345	-	1.235512283
46	RY*(2)F4 s(61.47%)p0.47(28.87%)d0.16(9.66%)	0.000152139	-	1.530292903
47	RY*(3)F4 s(0.00%)p1.00(59.71%)d0.67(40.29%)	0.000060203	-	1.388369404
48	RY*(4)F4 s(21.15%)p2.55(54.03%)d1.17(24.82%)	0.000049942	-	1.939090673
49	RY*(5)F4 s(0.03%)p99.99(99.93%)d1.18(0.04%)	0.000000001	-	6.546196055
50	RY*(6)F4 s(60.59%)p0.65(39.18%)d0.00(0.23%)	0.000000023	-	1.824282926
51	RY*(7)F4 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	66.768993878
52	RY*(8)F4 s(21.31%)p3.66(78.01%)d0.03(0.68%)	0.000000436	-	0.778252448
53	RY*(9)F4 s(0.27%)p99.99(99.47%)d0.96(0.26%)	0.000000071	-	6.632374049
54	RY*(10)F4 s(0.36%)p99.99(99.61%)d0.08(0.03%)	0.000000031	-	1.618443797
55	RY*(11)F4 s(0.00%)p1.00(100.00%)	0.000000000	-	1.585445557
56	RY*(12)F4 s(0.00%)p1.00(99.80%)d0.00(0.20%)	-0.000000000	-	6.547437095
57	RY*(13)F4 s(1.79%)p7.06(12.66%)d47.71(85.54%)	0.000000073	-	2.195792011
58	RY*(14)F4 s(0.01%)p7.35(0.09%)d99.99(99.90%)	0.000000001	-	9.381162263
59	RY*(15)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	2.346788324
60	RY*(16)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	9.379640285
61	RY*(17)F4 s(0.00%)p1.00(40.04%)d1.50(59.96%)	-0.000000000	-	1.602081930
62	RY*(18)F4 s(0.00%)p1.00(0.45%)d99.99(99.55%)	-0.000000000	-	9.297850470
63	RY*(19)F4 s(2.48%)p4.87(12.10%)d34.41(85.42%)	0.000000087	-	2.312018265
64	RY*(20)F4 s(2.15%)p0.94(2.03%)d44.57(95.82%)	0.000000001	-	9.090469687
65	RY*(21)F4 s(2.02%)p2.51(5.08%)d45.89(92.90%)	0.000000031	-	2.285590110
66	RY*(22)F4 s(0.80%)p1.03(0.83%)d99.99(98.37%)	0.000000000	-	9.246674728

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1-H2	93, 94	1.998922819	-	-0.462560564
2	BD(1)O1-H3	95, 96	1.998910919	-	-0.503862261
3	CR(1)O1	97	1.999842903	-	-18.662223025
4	CR(1)F4	98	1.999996398	-	-24.173893809
5	LP(1)O1	99	1.997640530	-	-0.076634342
6	LP(2)O1	100	1.997121412	-	-0.416289284
7	LP(1)F4	101	1.999686975	-	-0.062739635
8	LP(2)F4	102	1.999257302	-	-0.138699868
9	LP(3)F4	103	1.999078595	-	-0.669521614
10	LP(4)F4	104	1.870288458	-	-0.197324755
11	RY*(1)O1	105	0.001525800	-	0.758055201
12	RY*(2)O1	106	0.000369343	-	0.700618215
13	RY*(3)O1	107	0.000133244	-	0.783722587
14	RY*(4)O1	108	0.000003832	-	0.942915312
15	RY*(5)O1	109	0.000002836	-	1.652397163
16	RY*(6)O1	110	0.000000640	-	4.959476048
17	RY*(7)O1	111	0.000001927	-	1.378318147
18	RY*(8)O1	112	0.000001858	-	1.638178763
19	RY*(9)O1	113	0.000001088	-	4.884247247
20	RY*(10)O1	114	0.000000001	-	49.906644920
21	RY*(11)O1	115	0.000000000	-	1.641307573
22	RY*(12)O1	116	-0.000000000	-	4.661897972
23	RY*(13)O1	117	0.000000604	-	1.886317102
24	RY*(14)O1	118	0.000000002	-	7.059587809
25	RY*(15)O1	119	0.000000000	-	1.928227687
26	RY*(16)O1	120	0.000000000	-	6.944599808
27	RY*(17)O1	121	0.000000000	-	1.601728022
28	RY*(18)O1	122	0.000000000	-	6.932984304
29	RY*(19)O1	123	0.000000094	-	2.681138010
30	RY*(20)O1	124	0.000000229	-	7.343707400
31	RY*(21)O1	125	0.000005452	-	2.177184854
32	RY*(22)O1	126	0.000000383	-	7.063225592
33	RY*(1)H2	127	0.005214158	-	2.330138954
34	RY*(2)H2	128	0.001016096	-	2.582021090
35	RY*(3)H2	129	0.000751061	-	1.951736831
36	RY*(4)H2	130	0.000472396	-	2.435457341
37	RY*(5)H2	131	0.000064705	-	1.362513045
38	RY*(1)H3	132	0.001727986	-	1.839726664
39	RY*(2)H3	133	0.001294472	-	1.715501187
40	RY*(3)H3	134	0.000829619	-	1.044406100
41	RY*(4)H3	135	0.000212154	-	2.112286451
42	RY*(5)H3	136	0.000000237	-	2.758128143
43	RY*(1)F4	137	0.000471345	-	1.235512283
44	RY*(2)F4	138	0.000152139	-	1.530292903
45	RY*(3)F4	139	0.000060203	-	1.388369404
46	RY*(4)F4	140	0.000049942	-	1.939090673
47	RY*(5)F4	141	0.000000001	-	6.546196055
48	RY*(6)F4	142	0.000000023	-	1.824282926
49	RY*(7)F4	143	0.000000000	-	66.768993878
50	RY*(8)F4	144	0.000000436	-	0.778252448
51	RY*(9)F4	145	0.000000071	-	6.632374049
52	RY*(10)F4	146	0.000000031	-	1.618443797
53	RY*(11)F4	147	0.000000000	-	1.585445557
54	RY*(12)F4	148	-0.000000000	-	6.547437095
55	RY*(13)F4	149	0.000000073	-	2.195792011
56	RY*(14)F4	150	0.000000001	-	9.381162263
57	RY*(15)F4	151	-0.000000000	-	2.346788324
58	RY*(16)F4	152	-0.000000000	-	9.379640285
59	RY*(17)F4	153	-0.000000000	-	1.602081930
60	RY*(18)F4	154	-0.000000000	-	9.297850470
61	RY*(19)F4	155	0.000000087	-	2.312018265
62	RY*(20)F4	156	0.000000001	-	9.090469687
63	RY*(21)F4	157	0.000000031	-	2.285590110
64	RY*(22)F4	158	0.000000000	-	9.246674728
65	BD*(1)O1-H2		0.124494434	-	0.602483365
66	BD*(1)O1-H3		0.000394651	-	0.667028388

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