WebMO Job Summary

385700: F2, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry F2
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -199.578138048 Hartree
Dipole Moment 0.0000 Debye
Server class (387283)
CPU time 74 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 27.1599942 0.90595988909
c 27.1599942 0.90595988909

Partial Charges

Atom Symbol Charge
1 F -0.000000  
2 F -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 SGG 2 - -24.79851
2 SGU 2 - -24.79847
3 SGG 2 - -1.36749
4 SGU 2 - -1.11877
5 SGG 2 - -0.61956
6 PIU 2 - -0.55546
7 PIU 2 - -0.55546
8 PIG 2 - -0.42336
9 PIG 2 - -0.42336
10 SGU 0 - -0.16286
11 SGG 0 - 0.10731
12 SGU 0 - 0.15543
13 PIU 0 - 0.17796
14 PIU 0 - 0.17796
15 SGG 0 - 0.25319
16 PIG 0 - 0.25611
17 PIG 0 - 0.25611
18 SGU 0 - 0.41742
19 PIU 0 - 1.15467
20 PIU 0 - 1.15467
21 SGU 0 - 1.18333
22 SGG 0 - 1.29078
23 PIG 0 - 1.29443
24 PIG 0 - 1.29443
25 SGG 0 - 1.54231
26 PIU 0 - 1.65352
27 PIU 0 - 1.65352
28 DLTG 0 - 1.82866
29 DLTG 0 - 1.82866
30 SGU 0 - 1.83483
31 DLTU 0 - 2.04955
32 DLTU 0 - 2.04955
33 SGG 0 - 2.04968
34 PIG 0 - 2.53718
35 PIG 0 - 2.53718
36 SGU 0 - 3.37375
37 SGG 0 - 6.04178
38 PIU 0 - 6.14068
39 PIU 0 - 6.14068
40 PIG 0 - 6.20435
41 PIG 0 - 6.20435
42 SGU 0 - 6.52568
43 PIU 0 - 8.82949
44 PIU 0 - 8.82949
45 DLTG 0 - 8.87697
46 DLTG 0 - 8.87697
47 DLTU 0 - 9.01095
48 DLTU 0 - 9.01096
49 PIG 0 - 9.27438
50 PIG 0 - 9.27438
51 SGG 0 - 9.38731
52 SGU 0 - 9.68834
53 SGG 0 - 66.5857
54 SGU 0 - 66.68566
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

Orbital Description Occupancy Spin Energy () Actions
1 F1 Cor(1S) 1.999987212 - -24.687335882
2 F1 Val(2S) 1.948426689 - -1.294049168
3 F1 Ryd(3S) 0.004017053 - 0.441998377
4 F1 Ryd(4S) 0.000059741 - 2.017729411
5 F1 Ryd(5S) 0.000000001 - 66.336320876
6 F1 Val(2p) 1.998661491 - -0.488213259
7 F1 Ryd(3p) 0.000433900 - 0.367448589
8 F1 Ryd(4p) 0.000032935 - 1.220470375
9 F1 Ryd(5p) 0.000000136 - 6.033199340
10 F1 Val(2p) 1.998661491 - -0.488213259
11 F1 Ryd(3p) 0.000433900 - 0.367448589
12 F1 Ryd(4p) 0.000032935 - 1.220470375
13 F1 Ryd(5p) 0.000000136 - 6.033199340
14 F1 Val(2p) 1.042405252 - -0.438697656
15 F1 Ryd(3p) 0.002442691 - 0.522712573
16 F1 Ryd(4p) 0.000015911 - 1.179858965
17 F1 Ryd(5p) 0.000025261 - 6.128014027
18 F1 Ryd(3d) 0.000000000 - 1.968686218
19 F1 Ryd(4d) 0.000000000 - 8.914381520
20 F1 Ryd(3d) 0.000870957 - 2.126147159
21 F1 Ryd(4d) 0.000000582 - 9.012927695
22 F1 Ryd(3d) 0.000870957 - 2.126147159
23 F1 Ryd(4d) 0.000000582 - 9.012927695
24 F1 Ryd(3d) 0.000000000 - 1.968685303
25 F1 Ryd(4d) -0.000000000 - 8.914382551
26 F1 Ryd(3d) 0.002619616 - 2.594451056
27 F1 Ryd(4d) 0.000000573 - 9.327419066
28 F2 Cor(1S) 1.999987212 - -24.687335882
29 F2 Val(2S) 1.948426689 - -1.294049168
30 F2 Ryd(3S) 0.004017053 - 0.441998377
31 F2 Ryd(4S) 0.000059741 - 2.017729411
32 F2 Ryd(5S) 0.000000001 - 66.336320876
33 F2 Val(2p) 1.998661491 - -0.488213259
34 F2 Ryd(3p) 0.000433900 - 0.367448589
35 F2 Ryd(4p) 0.000032935 - 1.220470375
36 F2 Ryd(5p) 0.000000136 - 6.033199340
37 F2 Val(2p) 1.998661491 - -0.488213259
38 F2 Ryd(3p) 0.000433900 - 0.367448589
39 F2 Ryd(4p) 0.000032935 - 1.220470375
40 F2 Ryd(5p) 0.000000136 - 6.033199340
41 F2 Val(2p) 1.042405252 - -0.438697656
42 F2 Ryd(3p) 0.002442691 - 0.522712573
43 F2 Ryd(4p) 0.000015911 - 1.179858965
44 F2 Ryd(5p) 0.000025261 - 6.128014027
45 F2 Ryd(3d) 0.000000000 - 1.968686218
46 F2 Ryd(4d) 0.000000000 - 8.914381520
47 F2 Ryd(3d) 0.000870957 - 2.126147159
48 F2 Ryd(4d) 0.000000582 - 9.012927695
49 F2 Ryd(3d) 0.000870957 - 2.126147159
50 F2 Ryd(4d) 0.000000582 - 9.012927695
51 F2 Ryd(3d) 0.000000000 - 1.968685303
52 F2 Ryd(4d) -0.000000000 - 8.914382551
53 F2 Ryd(3d) 0.002619616 - 2.594451056
54 F2 Ryd(4d) 0.000000573 - 9.327419066

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)F1(F2) 1s(5.42%)p17.39(94.32%)d0.05(0.25%) 1.000000111 - -0.474652764
2 BD(1)F2(F1) 2s(5.42%)p17.39(94.32%)d0.05(0.25%) 1.000000111 - -0.474652764
3 CR(1)F1 s(100.00%) 1.999987212 - -24.687323479
4 CR(1)F2 s(100.00%) 1.999987212 - -24.687323479
5 LP(1)F1 s(94.92%)p0.05(5.08%)d0.00(0.00%) 1.999767393 - -1.253897285
6 LP(2)F1 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.999299485 - -0.488643322
7 LP(3)F1 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.999299485 - -0.488643322
8 LP(1)F2 s(94.92%)p0.05(5.08%)d0.00(0.00%) 1.999767393 - -1.253897285
9 LP(2)F2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.999299485 - -0.488643322
10 LP(3)F2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.999299485 - -0.488643322
11 RY*(1)F1 s(0.00%)p1.00(26.99%)d2.71(73.01%) 0.000700515 - 1.703643273
12 RY*(2)F1 s(0.00%)p1.00(26.99%)d2.71(73.01%) 0.000700515 - 1.703643273
13 RY*(3)F1 s(73.07%)p0.12(8.53%)d0.25(18.40%) 0.000234445 - 1.148204885
14 RY*(4)F1 s(0.00%)p1.00(73.02%)d0.37(26.98%) -0.000000000 - 1.134061386
15 RY*(5)F1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.871345924
16 RY*(6)F1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 6.032954370
17 RY*(7)F1 s(0.00%)p1.00(73.02%)d0.37(26.98%) -0.000000000 - 1.134061386
18 RY*(8)F1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.871345924
19 RY*(9)F1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 6.032952935
20 RY*(10)F1 s(1.61%)p60.77(97.96%)d0.27(0.43%) 0.000003326 - 0.646824959
21 RY*(11)F1 s(3.23%)p29.91(96.77%) 0.000002412 - 1.163438414
22 RY*(12)F1 s(4.72%)p20.20(95.28%)d0.00(0.00%) 0.000000799 - 5.875712862
23 RY*(13)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.968686218
24 RY*(14)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 8.914381520
25 RY*(15)F1 s(99.86%)p0.00(0.13%)d0.00(0.00%) 0.000000621 - 1.720069107
26 RY*(16)F1 s(0.00%)p0.00(0.01%)d1.00(99.99%) -0.000000000 - 9.018618269
27 RY*(17)F1 s(100.00%) 0.000000001 - 66.336064857
28 RY*(18)F1 s(0.00%)p0.00(0.01%)d1.00(99.99%) -0.000000000 - 9.018619703
29 RY*(19)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.968685303
30 RY*(20)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 8.914382551
31 RY*(21)F1 s(17.00%)p0.11(1.92%)d4.77(81.09%) 0.000003617 - 2.336959349
32 RY*(22)F1 s(0.16%)p0.09(0.01%)d99.99(99.83%) 0.000000063 - 9.317020742
33 RY*(1)F2 s(0.00%)p1.00(26.99%)d2.71(73.01%) 0.000700515 - 1.703643273
34 RY*(2)F2 s(0.00%)p1.00(26.99%)d2.71(73.01%) 0.000700515 - 1.703643273
35 RY*(3)F2 s(73.07%)p0.12(8.53%)d0.25(18.40%) 0.000234445 - 1.148204885
36 RY*(4)F2 s(0.00%)p1.00(73.02%)d0.37(26.98%) -0.000000000 - 1.134061386
37 RY*(5)F2 s(0.00%)p1.00(100.00%) -0.000000000 - 0.871345924
38 RY*(6)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 6.032954370
39 RY*(7)F2 s(0.00%)p1.00(73.02%)d0.37(26.98%) -0.000000000 - 1.134061386
40 RY*(8)F2 s(0.00%)p1.00(100.00%) 0.000000000 - 0.871345924
41 RY*(9)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 6.032952935
42 RY*(10)F2 s(1.61%)p60.77(97.96%)d0.27(0.43%) 0.000003326 - 0.646824959
43 RY*(11)F2 s(3.23%)p29.91(96.77%) 0.000002412 - 1.163438414
44 RY*(12)F2 s(4.72%)p20.20(95.28%)d0.00(0.00%) 0.000000799 - 5.875712862
45 RY*(13)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.968686218
46 RY*(14)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 8.914381520
47 RY*(15)F2 s(99.86%)p0.00(0.13%)d0.00(0.00%) 0.000000621 - 1.720069107
48 RY*(16)F2 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000000 - 9.018618269
49 RY*(17)F2 s(100.00%) 0.000000001 - 66.336064857
50 RY*(18)F2 s(0.00%)p0.00(0.01%)d1.00(99.99%) -0.000000000 - 9.018619703
51 RY*(19)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.968685303
52 RY*(20)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 8.914382551
53 RY*(21)F2 s(17.00%)p0.11(1.92%)d4.77(81.09%) 0.000003617 - 2.336959349
54 RY*(22)F2 s(0.16%)p0.09(0.01%)d99.99(99.83%) 0.000000063 - 9.317020742

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)F1-F2 1, 2 1.999999999 - -0.819513990
2 CR(1)F1 3 1.999987212 - -24.687323479
3 CR(1)F2 4 1.999987211 - -24.687323466
4 LP(1)F1 5 1.999767393 - -1.253897285
5 LP(2)F1 6 1.999299485 - -0.488643322
6 LP(3)F1 7 1.999299485 - -0.488643322
7 LP(1)F2 8 1.999767391 - -1.253897285
8 LP(2)F2 9 1.999299485 - -0.488643322
9 LP(3)F2 10 1.999299485 - -0.488643322
10 RY*(1)F1 11 0.000700515 - 1.703643273
11 RY*(2)F1 12 0.000700515 - 1.703643273
12 RY*(3)F1 13 0.000234445 - 1.148204885
13 RY*(4)F1 14 -0.000000000 - 1.134061386
14 RY*(5)F1 15 0.000000000 - 0.871345924
15 RY*(6)F1 16 0.000000000 - 6.032954370
16 RY*(7)F1 17 -0.000000000 - 1.134061386
17 RY*(8)F1 18 -0.000000000 - 0.871345924
18 RY*(9)F1 19 -0.000000000 - 6.032952935
19 RY*(10)F1 20 0.000003326 - 0.646824959
20 RY*(11)F1 21 0.000002412 - 1.163438414
21 RY*(12)F1 22 0.000000799 - 5.875712862
22 RY*(13)F1 23 0.000000000 - 1.968686218
23 RY*(14)F1 24 0.000000000 - 8.914381520
24 RY*(15)F1 25 0.000000621 - 1.720069107
25 RY*(16)F1 26 -0.000000000 - 9.018618269
26 RY*(17)F1 27 0.000000001 - 66.336064857
27 RY*(18)F1 28 -0.000000000 - 9.018619703
28 RY*(19)F1 29 0.000000000 - 1.968685303
29 RY*(20)F1 30 -0.000000000 - 8.914382551
30 RY*(21)F1 31 0.000003617 - 2.336959349
31 RY*(22)F1 32 0.000000063 - 9.317020742
32 RY*(1)F2 33 0.000700515 - 1.703643273
33 RY*(2)F2 34 0.000700515 - 1.703643273
34 RY*(3)F2 35 0.000234445 - 1.148204885
35 RY*(4)F2 36 -0.000000000 - 1.134061386
36 RY*(5)F2 37 -0.000000000 - 0.871345924
37 RY*(6)F2 38 0.000000000 - 6.032954370
38 RY*(7)F2 39 -0.000000000 - 1.134061386
39 RY*(8)F2 40 0.000000000 - 0.871345924
40 RY*(9)F2 41 -0.000000000 - 6.032952935
41 RY*(10)F2 42 0.000003326 - 0.646824959
42 RY*(11)F2 43 0.000002412 - 1.163438414
43 RY*(12)F2 44 0.000000799 - 5.875712862
44 RY*(13)F2 45 0.000000000 - 1.968686218
45 RY*(14)F2 46 0.000000000 - 8.914381520
46 RY*(15)F2 47 0.000000621 - 1.720069107
47 RY*(16)F2 48 0.000000000 - 9.018618269
48 RY*(17)F2 49 0.000000001 - 66.336064857
49 RY*(18)F2 50 -0.000000000 - 9.018619703
50 RY*(19)F2 51 0.000000000 - 1.968685303
51 RY*(20)F2 52 -0.000000000 - 8.914382551
52 RY*(21)F2 53 0.000003617 - 2.336959349
53 RY*(22)F2 54 0.000000063 - 9.317020742
54 BD*(1)F1-F2 0.000000222 - -0.129791537

Quote

"PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY