WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	F(2)
Symmetry	OH
Basis	6-311+G(2d,p)
UB3LYP Energy	-99.7607782426 Hartree
Dipole Moment	0.0000 Debye
Server	class (408307)
CPU time	69.4 sec

Partial Charges

Atom	Symbol	Charge
1	F	0.000000

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	1	α	-24.78992
2	-	1	α	-1.24016
3	-	1	α	-0.57164
4	-	1	α	-0.48366
5	-	1	α	-0.48366
6	A1G	0	α	0.11194
7	-	0	α	0.18033
8	-	0	α	0.18996
9	-	0	α	0.18996
10	-	0	α	1.17098
11	-	0	α	1.21602
12	-	0	α	1.21602
13	-	0	α	1.4821
14	-	0	α	1.88764
15	T2G	0	α	1.90296
16	T2G	0	α	1.90296
17	T2G	0	α	1.95221
18	-	0	α	1.95221
19	T1U	0	α	6.08013
20	T1U	0	α	6.15785
21	T1U	0	α	6.15785
22	EG	0	α	8.85051
23	T2G	0	α	8.87522
24	T2G	0	α	8.87522
25	T2G	0	α	8.94936
26	EG	0	α	8.94936
27	A1G	0	α	66.55131
28	A1G	1	β	-24.75811
29	A1G	1	β	-1.14866
30	-	1	β	-0.45182
31	-	1	β	-0.45182
32	-	0	β	-0.28068
33	A1G	0	β	0.11949
34	-	0	β	0.19276
35	-	0	β	0.19276
36	-	0	β	0.20446
37	-	0	β	1.22958
38	-	0	β	1.22958
39	-	0	β	1.25555
40	T2G	0	β	1.52208
41	T2G	0	β	1.96111
42	T2G	0	β	1.96111
43	T2G	0	β	1.96531
44	T2G	0	β	1.96531
45	T2G	0	β	1.97584
46	T1U	0	β	6.18439
47	T1U	0	β	6.18439
48	T1U	0	β	6.21867
49	T2G	0	β	8.96911
50	EG	0	β	8.96911
51	T2G	0	β	8.99116
52	T2G	0	β	8.99116
53	EG	0	β	9.02251
54	A1G	0	β	66.58299
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	F	0.50000

Natural Population Analysis

Atom	Symbol	Charge
1	F	0.50000

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	F1 Cor(1S)	0.999999728	-	-24.776996035
2	F1 Val(2S)	0.999611611	-	-1.251771868
3	F1 Ryd(3S)	0.000071691	-	0.656681873
4	F1 Ryd(4S)	0.000000033	-	25.158154839
5	F1 Ryd(5S)	0.000000000	-	42.330922294
6	F1 Val(2p)	0.999999795	-	-0.483660882
7	F1 Ryd(3p)	0.000000077	-	0.422753287
8	F1 Ryd(5p)	0.000000128	-	3.717425986
9	F1 Ryd(4p)	-0.000000000	-	3.423658031
10	F1 Val(2p)	0.998855486	-	-0.570546200
11	F1 Ryd(3p)	0.001144454	-	0.390321555
12	F1 Ryd(5p)	0.000000060	-	3.650975154
13	F1 Ryd(4p)	0.000000000	-	3.389044009
14	F1 Val(2p)	0.999999795	-	-0.483660882
15	F1 Ryd(3p)	0.000000077	-	0.422753287
16	F1 Ryd(5p)	0.000000128	-	3.717425986
17	F1 Ryd(4p)	0.000000000	-	3.423658031
18	F1 Ryd(3d)	0.000000000	-	2.539719264
19	F1 Ryd(4d)	0.000000000	-	8.238463199
20	F1 Ryd(3d)	0.000000000	-	2.599004030
21	F1 Ryd(4d)	0.000000000	-	8.302557415
22	F1 Ryd(3d)	0.000000000	-	2.539719264
23	F1 Ryd(4d)	0.000000000	-	8.238463199
24	F1 Ryd(3d)	0.000237378	-	2.539641361
25	F1 Ryd(4d)	0.000000324	-	8.238082330
26	F1 Ryd(3d)	0.000079126	-	2.579216474
27	F1 Ryd(4d)	0.000000108	-	8.281065720

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)F1 s(100.00%)	0.999999728	α	-24.776996035
2	LP(1)F1 s(99.97%)p0.00(0.00%)d0.00(0.03%)	1.000000000	α	-1.253067121
3	LP(2)F1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.483661548
4	LP(3)F1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.571644166
5	LP(4)F1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.483661548
6	RY*(1)F1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000003	α	0.656819256
7	RY*(2)F1 s(100.00%)	0.000000033	α	25.158154834
8	RY*(3)F1 s(100.00%)	0.000000000	α	42.330922294
9	RY*(4)F1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.422753357
10	RY*(5)F1 s(0.00%)p1.00(100.00%)	0.000000000	α	3.717426583
11	RY*(6)F1 s(0.00%)p1.00(100.00%)	-0.000000000	α	3.423658031
12	RY*(7)F1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.391423742
13	RY*(8)F1 s(0.00%)p1.00(100.00%)	-0.000000000	α	3.650970934
14	RY*(9)F1 s(0.00%)p1.00(100.00%)	0.000000000	α	3.389044009
15	RY*(10)F1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.422753357
16	RY*(11)F1 s(0.00%)p1.00(100.00%)	0.000000000	α	3.717426583
17	RY*(12)F1 s(0.00%)p1.00(100.00%)	0.000000000	α	3.423658031
18	RY*(13)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.539719264
19	RY*(14)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	8.238463199
20	RY*(15)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.599004030
21	RY*(16)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	8.302557415
22	RY*(17)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.539719264
23	RY*(18)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	8.238463199
24	RY*(19)F1 s(0.02%)p0.00(0.00%)d99.99(99.98%)	0.000000012	α	2.540537433
25	RY*(20)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000165	α	8.238059222
26	RY*(21)F1 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000000004	α	2.579509067
27	RY*(22)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000055	α	8.281058037
28	CR(1)F1 s(100.00%)	0.999999820	β	-24.746037175
29	LP(1)F1 s(99.97%)p0.00(0.00%)d0.00(0.03%)	1.000000000	β	-1.160728523
30	LP(2)F1 s(0.00%)p1.00(100.00%)	1.000000000	β	-0.451823147
31	LP(3)F1 s(0.00%)p1.00(100.00%)	1.000000000	β	-0.451823147
32	LP(4)F1 s(0.00%)p1.00(100.00%)	0.000000003	β	0.690324504
33	RY*(1)F1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000033	β	25.177923538
34	RY*(2)F1 s(100.00%)	0.000000000	β	42.356471826
35	RY*(3)F1 s(100.00%)	0.000000000	β	0.432701563
36	RY*(4)F1 s(0.00%)p1.00(100.00%)	-0.000000000	β	3.741186522
37	RY*(5)F1 s(0.00%)p1.00(100.00%)	-0.000000000	β	3.432839163
38	RY*(6)F1 s(0.00%)p1.00(100.00%)	0.000000000	β	-0.274845298
39	RY*(7)F1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.454895448
40	RY*(8)F1 s(0.00%)p1.00(100.00%)	0.000000000	β	3.780988378
41	RY*(9)F1 s(0.00%)p1.00(100.00%)	0.000000000	β	3.436960307
42	RY*(10)F1 s(0.00%)p1.00(100.00%)	-0.000000000	β	0.432701563
43	RY*(11)F1 s(0.00%)p1.00(100.00%)	-0.000000000	β	3.741186522
44	RY*(12)F1 s(0.00%)p1.00(100.00%)	-0.000000000	β	3.432839163
45	RY*(13)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.624728765
46	RY*(14)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	8.331742935
47	RY*(15)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.612254598
48	RY*(16)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	8.317967429
49	RY*(17)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.624728765
50	RY*(18)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	8.331742935
51	RY*(19)F1 s(0.02%)p0.00(0.00%)d99.99(99.98%)	0.000000022	β	2.634955993
52	RY*(20)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000086	β	8.346241892
53	RY*(21)F1 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000000007	β	2.619822212
54	RY*(22)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000029	β	8.327392296

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)F1	1	0.999999728	α	-24.776996035
2	LP(1)F1	2	1.000000000	α	-1.253067121
3	LP(2)F1	3	1.000000000	α	-0.483661548
4	LP(3)F1	4	1.000000000	α	-0.571644166
5	LP(4)F1	5	1.000000000	α	-0.483661548
6	RY*(1)F1	6	0.000000003	α	0.656819256
7	RY*(2)F1	7	0.000000033	α	25.158154834
8	RY*(3)F1	8	0.000000000	α	42.330922294
9	RY*(4)F1	9	-0.000000000	α	0.422753357
10	RY*(5)F1	10	0.000000000	α	3.717426583
11	RY*(6)F1	11	-0.000000000	α	3.423658031
12	RY*(7)F1	12	-0.000000000	α	0.391423742
13	RY*(8)F1	13	-0.000000000	α	3.650970934
14	RY*(9)F1	14	0.000000000	α	3.389044009
15	RY*(10)F1	15	-0.000000000	α	0.422753357
16	RY*(11)F1	16	0.000000000	α	3.717426583
17	RY*(12)F1	17	0.000000000	α	3.423658031
18	RY*(13)F1	18	0.000000000	α	2.539719264
19	RY*(14)F1	19	0.000000000	α	8.238463199
20	RY*(15)F1	20	0.000000000	α	2.599004030
21	RY*(16)F1	21	0.000000000	α	8.302557415
22	RY*(17)F1	22	0.000000000	α	2.539719264
23	RY*(18)F1	23	0.000000000	α	8.238463199
24	RY*(19)F1	24	0.000000012	α	2.540537433
25	RY*(20)F1	25	0.000000165	α	8.238059222
26	RY*(21)F1	26	0.000000004	α	2.579509067
27	RY*(22)F1	27	0.000000055	α	8.281058037
28	CR(1)F1	28	0.999999820	β	-24.746037175
29	LP(1)F1	29	1.000000000	β	-1.160728523
30	LP(2)F1	30	1.000000000	β	-0.451823147
31	LP(3)F1	31	1.000000000	β	-0.451823147
32	LP(4)F1	32	0.000000003	β	0.690324504
33	RY*(1)F1	33	0.000000033	β	25.177923538
34	RY*(2)F1	34	0.000000000	β	42.356471826
35	RY*(3)F1	35	-0.000000000	β	0.432701563
36	RY*(4)F1	36	-0.000000000	β	3.741186522
37	RY*(5)F1	37	-0.000000000	β	3.432839163
38	RY*(6)F1	38	0.000000000	β	-0.274845298
39	RY*(7)F1	39	0.000000000	β	0.454895448
40	RY*(8)F1	40	0.000000000	β	3.780988378
41	RY*(9)F1	41	0.000000000	β	3.436960307
42	RY*(10)F1	42	-0.000000000	β	0.432701563
43	RY*(11)F1	43	-0.000000000	β	3.741186522
44	RY*(12)F1	44	-0.000000000	β	3.432839163
45	RY*(13)F1	45	0.000000000	β	2.624728765
46	RY*(14)F1	46	0.000000000	β	8.331742935
47	RY*(15)F1	47	0.000000000	β	2.612254598
48	RY*(16)F1	48	0.000000000	β	8.317967429
49	RY*(17)F1	49	0.000000000	β	2.624728765
50	RY*(18)F1	50	0.000000000	β	8.331742935
51	RY*(19)F1	51	0.000000022	β	2.634955993
52	RY*(20)F1	52	0.000000086	β	8.346241892
53	RY*(21)F1	53	0.000000007	β	2.619822212
54	RY*(22)F1	54	0.000000029	β	8.327392296

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