WebMO Job Summary

286398: HF, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	FH
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-100.420171822 Hartree
Dipole Moment	1.8593 Debye
Server	batch (294168)
CPU time	0.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	605.7369401	20.20520943526
c	605.7369401	20.20520943526

Partial Charges

Atom	Symbol	Charge
1	H	0.465018
2	F	-0.465018

Molecular Orbitals

Display Range		- / 17
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-24.66351 Hartree
2	-	2	-1.16754 Hartree
3	-	2	-0.51915 Hartree
4	-	2	-0.37625 Hartree
5	-	2	-0.37625 Hartree
6	-	0	0.06169 Hartree
7	-	0	0.80723 Hartree
8	-	0	1.09433 Hartree
9	-	0	1.17890 Hartree
10	-	0	1.17890 Hartree
11	-	0	1.44775 Hartree
12	-	0	1.80150 Hartree
13	-	0	1.80150 Hartree
14	-	0	1.87015 Hartree
15	-	0	1.87015 Hartree
16	-	0	2.60663 Hartree
17	-	0	3.67017 Hartree
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

Display Range		- / 17
Orbital	Description	Occupancy	Energy	Actions
1	H1 Val(1s)	0.463218312	0.111031255 Hartree
2	H1 Ryd(2s)	0.000967064	0.600623262 Hartree
3	F2 Cor(1s)	1.999998744	-24.663488063 Hartree
4	F2 Val(2s)	1.914974524	-1.051854793 Hartree
5	F2 Ryd(3s)	0.002180477	1.299975576 Hartree
6	F2 Ryd(4s)	0.000000042	3.643410060 Hartree
7	F2 Val(2p)	1.998215816	-0.374350787 Hartree
8	F2 Ryd(3p)	0.000108629	1.180325727 Hartree
9	F2 Val(2p)	1.998215816	-0.374350787 Hartree
10	F2 Ryd(3p)	0.000108629	1.180325727 Hartree
11	F2 Val(2p)	1.614665193	-0.368868641 Hartree
12	F2 Ryd(3p)	0.000600590	1.392513478 Hartree
13	F2 Ryd(3d)	0.000000000	1.870147901 Hartree
14	F2 Ryd(3d)	0.001675554	1.798171664 Hartree
15	F2 Ryd(3d)	0.001675554	1.798171664 Hartree
16	F2 Ryd(3d)	0.000000000	1.870148045 Hartree
17	F2 Ryd(3d)	0.003395053	2.374251800 Hartree

Natural Hybrid Orbitals

Display Range		- / 17
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)F2 s(100.00%)	1.999998744	-24.663488063 Hartree
2	LP(1)F2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	2.000000000	-0.376245480 Hartree
3	LP(2)F2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	2.000000000	-0.376245480 Hartree
4	LP(3)F2 s(81.96%)p0.22(18.04%)d0.00(0.00%)	1.999033403	-0.916618187 Hartree
5	BD(1)H1(F2) 1s(100.00%)	0.463218312	0.111031642 Hartree
6	BD(1)F2(H1) 2s(18.14%)p4.50(81.64%)d0.01(0.22%)	1.536781881	-0.503983853 Hartree
7	RY(1)H1 s(100.00%)	0.000967064	0.600622876 Hartree
8	RY(1)F2 s(75.71%)p0.32(24.29%)d0.00(0.00%)	0.000000000	2.123853837 Hartree
9	RY(2)F2 s(99.96%)p0.00(0.04%)d0.00(0.00%)	0.000000000	2.936772140 Hartree
10	RY(3)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.180410276 Hartree
11	RY(4)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.180410276 Hartree
12	RY(5)F2 s(23.65%)p3.13(74.10%)d0.09(2.25%)	0.000000596	1.331276866 Hartree
13	RY(6)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.870147901 Hartree
14	RY(7)F2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	1.799981809 Hartree
15	RY(8)F2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	1.799981809 Hartree
16	RY(9)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.870148045 Hartree
17	RY(10)F2 s(0.58%)p3.27(1.89%)d99.99(97.53%)	0.000000000	2.318126678 Hartree

Natural Bond Orbitals

Display Range		- / 17
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)F2	133	1.999998744	-24.663488063 Hartree
2	LP(1)F2	134	2.000000000	-0.376245480 Hartree
3	LP(2)F2	135	2.000000000	-0.376245480 Hartree
4	LP(3)F2	136	1.999033403	-0.916618187 Hartree
5	BD(1)H1-F2	137, 138	2.000000000	-0.769345475 Hartree
6	BD*(1)H1-F2		0.000000193	0.376393263 Hartree
7	RY(1)H1	139	0.000967064	0.600622876 Hartree
8	RY(1)F2	140	0.000000000	2.123853837 Hartree
9	RY(2)F2	141	0.000000000	2.936772140 Hartree
10	RY(3)F2	142	0.000000000	1.180410276 Hartree
11	RY(4)F2	143	0.000000000	1.180410276 Hartree
12	RY(5)F2	144	0.000000596	1.331276866 Hartree
13	RY(6)F2	145	0.000000000	1.870147901 Hartree
14	RY(7)F2	146	0.000000000	1.799981809 Hartree
15	RY(8)F2	147	0.000000000	1.799981809 Hartree
16	RY(9)F2	148	0.000000000	1.870148045 Hartree
17	RY(10)F2	149	0.000000000	2.318126678 Hartree

Quote

LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.