WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO7Read) Geom=Connectivity
Method	B3LYP
Stoichiometry	FH
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-100.420171636 Hartree
Dipole Moment	1.8593 Debye
Server	class (148118)
CPU time	1.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	H	0.465020
2	F	-0.465020

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-24.66351
2	-	2	-	-1.16755
3	-	2	-	-0.51915
4	-	2	-	-0.37625
5	-	2	-	-0.37625
6	-	0	-	0.0617
7	-	0	-	0.80725
8	-	0	-	1.09433
9	-	0	-	1.1789
10	-	0	-	1.1789
11	-	0	-	1.44776
12	-	0	-	1.80149
13	-	0	-	1.80149
14	-	0	-	1.87015
15	-	0	-	1.87015
16	-	0	-	2.60667
17	-	0	-	3.67018
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	H	0.53581
2	F	-0.53581

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	H1 Val(1s)	0.463219703	-	0.111059841
2	H1 Ryd(2s)	0.000967101	-	0.600605585
3	F2 Cor(1s)	1.999998744	-	-24.663487421
4	F2 Val(2s)	1.914968379	-	-1.051851009
5	F2 Ryd(3s)	0.002180524	-	1.299991866
6	F2 Ryd(4s)	0.000000042	-	3.643424373
7	F2 Val(2p)	1.998215662	-	-0.374352448
8	F2 Ryd(3p)	0.000108653	-	1.180324890
9	F2 Val(2p)	1.998215662	-	-0.374352448
10	F2 Ryd(3p)	0.000108653	-	1.180324890
11	F2 Val(2p)	1.614669592	-	-0.368867655
12	F2 Ryd(3p)	0.000600735	-	1.392516405
13	F2 Ryd(3d)	0.000000000	-	1.870146026
14	F2 Ryd(3d)	0.001675686	-	1.798167330
15	F2 Ryd(3d)	0.001675686	-	1.798167330
16	F2 Ryd(3d)	0.000000000	-	1.870146027
17	F2 Ryd(3d)	0.003395181	-	2.374282180

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)F2 s(100.00%)	1.999998744	-	-24.663487421
2	LP(1)F2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	2.000000000	-	-0.376247299
3	LP(2)F2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	2.000000000	-	-0.376247299
4	LP(3)F2 s(81.95%)p0.22(18.05%)d0.00(0.00%)	1.999033366	-	-0.916608056
5	BD(1)H1(F2) 1s(100.00%)	0.463219703	-	0.111060227
6	BD(1)F2(H1) 2s(18.15%)p4.50(81.63%)d0.01(0.22%)	1.536780490	-	-0.503989353
7	RY(1)H1 s(100.00%)	0.000967101	-	0.600605198
8	RY(1)F2 s(75.71%)p0.32(24.29%)d0.00(0.00%)	0.000000000	-	2.123884672
9	RY(2)F2 s(99.96%)p0.00(0.04%)d0.00(0.00%)	0.000000000	-	2.936772174
10	RY(3)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.180409457
11	RY(4)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.180409457
12	RY(5)F2 s(23.65%)p3.13(74.10%)d0.09(2.24%)	0.000000596	-	1.331279319
13	RY(6)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.870146026
14	RY(7)F2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	-	1.799977613
15	RY(8)F2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	-	1.799977613
16	RY(9)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.870146027
17	RY(10)F2 s(0.58%)p3.27(1.89%)d99.99(97.53%)	0.000000000	-	2.318157404

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)F2	1	1.999998744	-	-24.663487421
2	LP(1)F2	2	2.000000000	-	-0.376247299
3	LP(2)F2	3	2.000000000	-	-0.376247299
4	LP(3)F2	4	1.999033366	-	-0.916608056
5	BD(1)H1-F2	5, 6	2.000000000	-	-0.769367165
6	BD*(1)H1-F2		0.000000193	-	0.376438039
7	RY(1)H1	7	0.000967101	-	0.600605198
8	RY(1)F2	8	0.000000000	-	2.123884672
9	RY(2)F2	9	0.000000000	-	2.936772174
10	RY(3)F2	10	0.000000000	-	1.180409457
11	RY(4)F2	11	0.000000000	-	1.180409457
12	RY(5)F2	12	0.000000596	-	1.331279319
13	RY(6)F2	13	0.000000000	-	1.870146026
14	RY(7)F2	14	0.000000000	-	1.799977613
15	RY(8)F2	15	0.000000000	-	1.799977613
16	RY(9)F2	16	0.000000000	-	1.870146027
17	RY(10)F2	17	0.000000000	-	2.318157404

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