WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	F₂
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-199.498294028 Hartree
Dipole Moment	0.0000 Debye
Server	batch (294165)
CPU time	0.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	27.0082591	0.90089855096
c	27.0082591	0.90089855096

Partial Charges

Atom	Symbol	Charge
1	F	0.000000
2	F	0.000000

Molecular Orbitals

Display Range		- / 30
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-24.79733 Hartree
2	SGU	2	-24.79726 Hartree
3	SGG	2	-1.33624 Hartree
4	SGU	2	-1.09065 Hartree
5	SGG	2	-0.58739 Hartree
6	PIU	2	-0.52318 Hartree
7	PIU	2	-0.52318 Hartree
8	PIG	2	-0.39202 Hartree
9	PIG	2	-0.39202 Hartree
10	SGU	0	-0.12727 Hartree
11	SGG	0	0.83920 Hartree
12	SGU	0	0.96493 Hartree
13	PIU	0	1.06230 Hartree
14	PIU	0	1.06230 Hartree
15	SGG	0	1.23821 Hartree
16	PIG	0	1.24080 Hartree
17	PIG	0	1.24080 Hartree
18	PIU	0	1.54024 Hartree
19	PIU	0	1.54024 Hartree
20	SGU	0	1.60413 Hartree
21	DLTG	0	1.69320 Hartree
22	DLTG	0	1.69338 Hartree
23	DLTU	0	1.93362 Hartree
24	DLTU	0	1.93383 Hartree
25	SGG	0	2.04156 Hartree
26	PIG	0	2.44355 Hartree
27	PIG	0	2.44355 Hartree
28	SGG	0	3.30185 Hartree
29	SGU	0	3.45607 Hartree
30	SGU	0	3.93665 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	F	0.00000
2	F	0.00000

Natural Atomic Orbitals

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	F1 Cor(1s)	1.999999162	-24.797247559 Hartree
2	F1 Val(2s)	1.952417454	-1.161455497 Hartree
3	F1 Ryd(3s)	0.002168253	1.370831161 Hartree
4	F1 Ryd(4s)	0.000004280	3.382733056 Hartree
5	F1 Val(2p)	1.999113199	-0.456712115 Hartree
6	F1 Ryd(3p)	0.000105715	1.165478695 Hartree
7	F1 Val(2p)	1.999113199	-0.456712115 Hartree
8	F1 Ryd(3p)	0.000105715	1.165478695 Hartree
9	F1 Val(2p)	1.042609579	-0.400936129 Hartree
10	F1 Ryd(3p)	0.000780962	1.344188628 Hartree
11	F1 Ryd(3d)	0.000000000	1.813414853 Hartree
12	F1 Ryd(3d)	0.000781086	1.977083669 Hartree
13	F1 Ryd(3d)	0.000781086	1.977083669 Hartree
14	F1 Ryd(3d)	0.000000000	1.813602184 Hartree
15	F1 Ryd(3d)	0.002020311	2.585110611 Hartree
16	F2 Cor(1s)	1.999999162	-24.797247559 Hartree
17	F2 Val(2s)	1.952417454	-1.161455497 Hartree
18	F2 Ryd(3s)	0.002168253	1.370831161 Hartree
19	F2 Ryd(4s)	0.000004280	3.382733056 Hartree
20	F2 Val(2p)	1.999113199	-0.456712115 Hartree
21	F2 Ryd(3p)	0.000105715	1.165478695 Hartree
22	F2 Val(2p)	1.999113199	-0.456712115 Hartree
23	F2 Ryd(3p)	0.000105715	1.165478695 Hartree
24	F2 Val(2p)	1.042609579	-0.400936129 Hartree
25	F2 Ryd(3p)	0.000780962	1.344188628 Hartree
26	F2 Ryd(3d)	0.000000000	1.813414853 Hartree
27	F2 Ryd(3d)	0.000781086	1.977083669 Hartree
28	F2 Ryd(3d)	0.000781086	1.977083669 Hartree
29	F2 Ryd(3d)	0.000000000	1.813602184 Hartree
30	F2 Ryd(3d)	0.002020311	2.585110611 Hartree

Natural Hybrid Orbitals

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)F1 s(100.00%)	1.999999162	-24.797247559 Hartree
2	CR(1)F2 s(100.00%)	1.999999162	-24.797247559 Hartree
3	LP(1)F1 s(95.28%)p0.05(4.72%)d0.00(0.00%)	1.999959632	-1.127972095 Hartree
4	LP(2)F1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.999559069	-0.457072421 Hartree
5	LP(3)F1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.999559069	-0.457072421 Hartree
6	LP(1)F2 s(95.28%)p0.05(4.72%)d0.00(0.00%)	1.999959632	-1.127972095 Hartree
7	LP(2)F2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.999559069	-0.457072421 Hartree
8	LP(3)F2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.999559069	-0.457072421 Hartree
9	BD(1)F1(F2) 1s(4.91%)p19.32(94.89%)d0.04(0.19%)	1.000000031	-0.428559342 Hartree
10	BD(1)F2(F1) 2s(4.91%)p19.32(94.89%)d0.04(0.19%)	1.000000031	-0.428559342 Hartree
11	RY(1)F1 s(0.00%)p1.00(3.62%)d26.59(96.38%)	0.000440931	1.924288480 Hartree
12	RY(2)F1 s(0.00%)p1.00(3.62%)d26.59(96.38%)	0.000440931	1.924288480 Hartree
13	RY(3)F1 s(13.97%)p0.13(1.86%)d6.02(84.17%)	0.000040583	2.535291603 Hartree
14	RY(4)F1 s(0.00%)p1.00(96.39%)d0.04(3.61%)	0.000000000	1.218634190 Hartree
15	RY(5)F1 s(14.58%)p5.86(85.39%)d0.00(0.03%)	0.000000342	1.545749412 Hartree
16	RY(6)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.813414853 Hartree
17	RY(7)F1 s(89.51%)p0.03(2.40%)d0.09(8.09%)	0.000000000	1.702867092 Hartree
18	RY(8)F1 s(81.75%)p0.13(10.74%)d0.09(7.51%)	0.000000251	2.893095160 Hartree
19	RY(9)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.813602184 Hartree
20	RY(10)F1 s(0.00%)p1.00(96.39%)d0.04(3.61%)	0.000000000	1.218634190 Hartree
21	RY(1)F2 s(0.00%)p1.00(3.62%)d26.59(96.38%)	0.000440931	1.924288480 Hartree
22	RY(2)F2 s(0.00%)p1.00(3.62%)d26.59(96.38%)	0.000440931	1.924288480 Hartree
23	RY(3)F2 s(13.97%)p0.13(1.86%)d6.02(84.17%)	0.000040583	2.535291603 Hartree
24	RY(4)F2 s(0.00%)p1.00(96.39%)d0.04(3.61%)	0.000000000	1.218634190 Hartree
25	RY(5)F2 s(14.58%)p5.86(85.39%)d0.00(0.03%)	0.000000342	1.545749411 Hartree
26	RY(6)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.813414853 Hartree
27	RY(7)F2 s(89.51%)p0.03(2.40%)d0.09(8.09%)	0.000000000	1.702867098 Hartree
28	RY(8)F2 s(81.75%)p0.13(10.74%)d0.09(7.51%)	0.000000251	2.893095155 Hartree
29	RY(9)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.813602184 Hartree
30	RY(10)F2 s(0.00%)p1.00(96.39%)d0.04(3.61%)	0.000000000	1.218634190 Hartree

Natural Bond Orbitals

Display Range		- / 30
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)F1	5	1.999999162	-24.797247559 Hartree
2	CR(1)F2	6	1.999999162	-24.797247559 Hartree
3	LP(1)F1	7	1.999959632	-1.127972095 Hartree
4	LP(2)F1	8	1.999559069	-0.457072421 Hartree
5	LP(3)F1	9	1.999559069	-0.457072421 Hartree
6	LP(1)F2	10	1.999959632	-1.127972095 Hartree
7	LP(2)F2	11	1.999559069	-0.457072421 Hartree
8	LP(3)F2	12	1.999559069	-0.457072421 Hartree
9	BD(1)F1-F2	13, 14	2.000000000	-0.758261102 Hartree
10	BD*(1)F1-F2		0.000000061	-0.098857582 Hartree
11	RY(1)F1	15	0.000440931	1.924288480 Hartree
12	RY(2)F1	16	0.000440931	1.924288480 Hartree
13	RY(3)F1	17	0.000040583	2.535291603 Hartree
14	RY(4)F1	18	0.000000000	1.218634190 Hartree
15	RY(5)F1	19	0.000000342	1.545749412 Hartree
16	RY(6)F1	20	0.000000000	1.813414853 Hartree
17	RY(7)F1	21	0.000000000	1.702867092 Hartree
18	RY(8)F1	22	0.000000251	2.893095160 Hartree
19	RY(9)F1	23	0.000000000	1.813602184 Hartree
20	RY(10)F1	24	0.000000000	1.218634190 Hartree
21	RY(1)F2	25	0.000440931	1.924288480 Hartree
22	RY(2)F2	26	0.000440931	1.924288480 Hartree
23	RY(3)F2	27	0.000040583	2.535291603 Hartree
24	RY(4)F2	28	0.000000000	1.218634190 Hartree
25	RY(5)F2	29	0.000000342	1.545749411 Hartree
26	RY(6)F2	30	0.000000000	1.813414853 Hartree
27	RY(7)F2	31	0.000000000	1.702867098 Hartree
28	RY(8)F2	32	0.000000251	2.893095155 Hartree
29	RY(9)F2	33	0.000000000	1.813602184 Hartree
30	RY(10)F2	34	0.000000000	1.218634190 Hartree

Quote

TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING

WebMO Job Summary

286395: F2, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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