WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	FH
Symmetry	C*V
Basis	6-311+G(2d,p)
RB3LYP Energy	-100.483153793 Hartree
Dipole Moment	1.9394 Debye
Server	class (387441)
CPU time	1.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	618.4495419	20.62925618696
c	618.4495419	20.62925618696

Atom	Symbol	Charge
1	H	0.324337
2	F	-0.324337

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	α	-24.68054
2	-	2	α	-1.20967
3	-	2	α	-0.56023
4	-	2	α	-0.42344
5	-	2	α	-0.42344
6	-	0	α	0.00217
7	-	0	α	0.18518
8	-	0	α	0.19407
9	-	0	α	0.19407
10	-	0	α	0.29694
11	-	0	α	0.37867
12	-	0	α	1.21267
13	-	0	α	1.21267
14	-	0	α	1.24507
15	-	0	α	1.3365
16	-	0	α	1.3365
17	-	0	α	1.66953
18	-	0	α	1.79026
19	-	0	α	1.99019
20	-	0	α	1.99019
21	-	0	α	2.33056
22	-	0	α	2.43552
23	-	0	α	2.43552
24	-	0	α	3.49105
25	-	0	α	6.23058
26	-	0	α	6.23058
27	-	0	α	6.69599
28	-	0	α	9.02525
29	-	0	α	9.02525
30	-	0	α	9.15879
31	-	0	α	9.15879
32	-	0	α	9.54
33	-	0	α	66.71034
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	H	0.55279
2	F	-0.55279

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	H1 Val(1S)	0.443133181	-	0.113245240
2	H1 Ryd(3S)	0.000557404	-	1.493773123
3	H1 Ryd(2S)	0.000015823	-	0.768783067
4	H1 Ryd(2p)	0.001525942	-	1.561539369
5	H1 Ryd(2p)	0.001525942	-	1.561539369
6	H1 Ryd(2p)	0.000453953	-	2.613914690
7	F2 Cor(1S)	1.999946957	-	-24.427885834
8	F2 Val(2S)	1.907997875	-	-1.331392736
9	F2 Ryd(4S)	0.000570815	-	1.671761188
10	F2 Ryd(3S)	0.000000000	-	0.670303821
11	F2 Ryd(5S)	-0.000000000	-	66.272550833
12	F2 Val(2p)	1.996998090	-	-0.420818438
13	F2 Ryd(3p)	0.000184428	-	0.775404335
14	F2 Ryd(4p)	0.000001166	-	1.903433109
15	F2 Ryd(5p)	0.000000000	-	5.017547367
16	F2 Val(2p)	1.996998090	-	-0.420818438
17	F2 Ryd(3p)	0.000184428	-	0.775404335
18	F2 Ryd(4p)	0.000001166	-	1.903433109
19	F2 Ryd(5p)	0.000000000	-	5.017547367
20	F2 Val(2p)	1.643310620	-	-0.409221153
21	F2 Ryd(3p)	0.000986764	-	0.812082384
22	F2 Ryd(4p)	0.000119794	-	2.191210526
23	F2 Ryd(5p)	0.000000280	-	5.180953965
24	F2 Ryd(3d)	0.000000000	-	2.003492326
25	F2 Ryd(4d)	0.000000000	-	9.011945832
26	F2 Ryd(3d)	0.001289257	-	2.188223497
27	F2 Ryd(4d)	0.000001117	-	9.119368588
28	F2 Ryd(3d)	0.001289257	-	2.188223497
29	F2 Ryd(4d)	0.000001117	-	9.119368588
30	F2 Ryd(3d)	0.000000000	-	2.003492326
31	F2 Ryd(4d)	0.000000000	-	9.011945891
32	F2 Ryd(3d)	0.002904507	-	2.914633960
33	F2 Ryd(4d)	0.000002026	-	9.350600427

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)H1(F2) 1s(99.91%)p0.00(0.09%)	0.443551463	α	0.121793174
2	BD(1)F2(H1) 2s(20.53%)p3.86(79.29%)d0.01(0.18%)	1.556448548	α	-0.596640220
3	CR(1)F2 s(100.00%)	1.999946952	α	-24.427997018
4	LP(1)F2 s(79.47%)p0.26(20.52%)d0.00(0.00%)	1.999436961	α	-1.137952605
5	LP(2)F2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.998474058	α	-0.421922573
6	LP(3)F2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.998474058	α	-0.421922573
7	RY*(1)H1 s(0.00%)p1.00(100.00%)	0.001525942	α	1.561539369
8	RY*(2)H1 s(0.00%)p1.00(100.00%)	0.001525942	α	1.561539369
9	RY*(3)H1 s(95.48%)p0.05(4.52%)	0.000583368	α	1.501601966
10	RY*(4)H1 s(63.78%)p0.57(36.22%)	0.000025530	α	1.617631354
11	RY*(5)H1 s(40.84%)p1.45(59.16%)	0.000000000	α	1.748689625
12	RY*(1)F2 s(99.96%)p0.00(0.03%)d0.00(0.00%)	0.000000000	α	1.670475058
13	RY*(2)F2 s(100.00%)	0.000000000	α	0.670303821
14	RY*(3)F2 s(100.00%)	-0.000000000	α	66.272550833
15	RY*(4)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	0.775437412
16	RY*(5)F2 s(0.00%)p1.00(100.00%)	-0.000000000	α	1.903439361
17	RY*(6)F2 s(0.00%)p1.00(100.00%)	0.000000000	α	5.017547395
18	RY*(7)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	0.775437412
19	RY*(8)F2 s(0.00%)p1.00(100.00%)	-0.000000000	α	1.903439361
20	RY*(9)F2 s(0.00%)p1.00(100.00%)	0.000000000	α	5.017547395
21	RY*(10)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000126	α	0.810197769
22	RY*(11)F2 s(0.01%)p1.00(99.99%)	0.000003218	α	2.191620517
23	RY*(12)F2 s(0.00%)p1.00(100.00%)	0.000000273	α	5.180951051
24	RY*(13)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.003492326
25	RY*(14)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	9.011945832
26	RY*(15)F2 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000000000	α	2.189306672
27	RY*(16)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	9.119350191
28	RY*(17)F2 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000000000	α	2.189306672
29	RY*(18)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	9.119350191
30	RY*(19)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.003492326
31	RY*(20)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	9.011945891
32	RY*(21)F2 s(0.02%)p8.14(0.17%)d99.99(99.81%)	0.000003559	α	2.911539677
33	RY*(22)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000002	α	9.350548497

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)H1-F2	163, 164	2.000000000	α	-0.882845716
2	CR(1)F2	165	1.999946952	α	-24.427997018
3	LP(1)F2	166	1.999436961	α	-1.137952605
4	LP(2)F2	167	1.998474058	α	-0.421922573
5	LP(3)F2	168	1.998474058	α	-0.421922573
6	RY*(1)H1	169	0.001525942	α	1.561539369
7	RY*(2)H1	170	0.001525942	α	1.561539369
8	RY*(3)H1	171	0.000583368	α	1.501601966
9	RY*(4)H1	172	0.000025530	α	1.617631354
10	RY*(5)H1	173	0.000000000	α	1.748689625
11	RY*(1)F2	174	0.000000000	α	1.670475058
12	RY*(2)F2	175	0.000000000	α	0.670303821
13	RY*(3)F2	176	-0.000000000	α	66.272550833
14	RY*(4)F2	177	0.000000000	α	0.775437412
15	RY*(5)F2	178	-0.000000000	α	1.903439361
16	RY*(6)F2	179	0.000000000	α	5.017547395
17	RY*(7)F2	180	0.000000000	α	0.775437412
18	RY*(8)F2	181	-0.000000000	α	1.903439361
19	RY*(9)F2	182	0.000000000	α	5.017547395
20	RY*(10)F2	183	0.000000126	α	0.810197769
21	RY*(11)F2	184	0.000003218	α	2.191620517
22	RY*(12)F2	185	0.000000273	α	5.180951051
23	RY*(13)F2	186	0.000000000	α	2.003492326
24	RY*(14)F2	187	0.000000000	α	9.011945832
25	RY*(15)F2	188	0.000000000	α	2.189306672
26	RY*(16)F2	189	0.000000000	α	9.119350191
27	RY*(17)F2	190	0.000000000	α	2.189306672
28	RY*(18)F2	191	-0.000000000	α	9.119350191
29	RY*(19)F2	192	0.000000000	α	2.003492326
30	RY*(20)F2	193	0.000000000	α	9.011945891
31	RY*(21)F2	194	0.000003559	α	2.911539677
32	RY*(22)F2	195	0.000000002	α	9.350548497
33	BD*(1)H1-F2		0.000000011	α	0.407998670

LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON