WebMO Job Summary

33238: F (doublet), 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) Geom=Connectivity
Method B3LYP
Stoichiometry F(2)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -99.7607782426 Hartree
Dipole Moment 0.0000 Debye
Server class (33754)
CPU time 1.9 sec

Partial Charges

Atom Symbol Charge
1 F 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -24.78992
2 - 1 α -1.24016
3 - 1 α -0.57164
4 - 1 α -0.48366
5 - 1 α -0.48366
6 A1G 0 α 0.11194
7 - 0 α 0.18033
8 - 0 α 0.18996
9 - 0 α 0.18996
10 - 0 α 1.17098
11 - 0 α 1.21602
12 - 0 α 1.21602
13 - 0 α 1.4821
14 - 0 α 1.88764
15 T2G 0 α 1.90296
16 T2G 0 α 1.90296
17 T2G 0 α 1.95221
18 - 0 α 1.95221
19 T1U 0 α 6.08013
20 T1U 0 α 6.15785
21 T1U 0 α 6.15785
22 EG 0 α 8.85051
23 T2G 0 α 8.87522
24 T2G 0 α 8.87522
25 T2G 0 α 8.94936
26 EG 0 α 8.94936
27 A1G 0 α 66.55131
28 A1G 1 β -24.75811
29 A1G 1 β -1.14866
30 - 1 β -0.45182
31 - 1 β -0.45182
32 - 0 β -0.28068
33 A1G 0 β 0.11949
34 - 0 β 0.19276
35 - 0 β 0.19276
36 - 0 β 0.20446
37 - 0 β 1.22958
38 - 0 β 1.22958
39 - 0 β 1.25555
40 T2G 0 β 1.52208
41 T2G 0 β 1.96111
42 T2G 0 β 1.96111
43 T2G 0 β 1.96531
44 T2G 0 β 1.96531
45 T2G 0 β 1.97584
46 T1U 0 β 6.18439
47 T1U 0 β 6.18439
48 T1U 0 β 6.21867
49 T2G 0 β 8.96911
50 EG 0 β 8.96911
51 T2G 0 β 8.99116
52 T2G 0 β 8.99116
53 EG 0 β 9.02251
54 A1G 0 β 66.58299
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 F -0.50000  

Natural Population Analysis

Atom Symbol Charge
1 F 0.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 F1 Cor(1S) 0.999999728 - -24.776996035
2 F1 Val(2S) 0.999611611 - -1.251771868
3 F1 Ryd(3S) 0.000071691 - 0.656681873
4 F1 Ryd(4S) 0.000000033 - 25.158154995
5 F1 Ryd(5S) 0.000000000 - 42.330922137
6 F1 Val(2p) 0.999999795 - -0.483660882
7 F1 Ryd(3p) 0.000000077 - 0.422753287
8 F1 Ryd(5p) 0.000000128 - 3.717425981
9 F1 Ryd(4p) 0.000000000 - 3.423658037
10 F1 Val(2p) 0.998855486 - -0.570546200
11 F1 Ryd(3p) 0.001144454 - 0.390321555
12 F1 Ryd(5p) 0.000000060 - 3.650975149
13 F1 Ryd(4p) 0.000000000 - 3.389044014
14 F1 Val(2p) 0.999999795 - -0.483660882
15 F1 Ryd(3p) 0.000000077 - 0.422753287
16 F1 Ryd(5p) 0.000000128 - 3.717425981
17 F1 Ryd(4p) 0.000000000 - 3.423658037
18 F1 Ryd(3d) 0.000000000 - 2.539719264
19 F1 Ryd(4d) 0.000000000 - 8.238463199
20 F1 Ryd(3d) 0.000000000 - 2.599004030
21 F1 Ryd(4d) 0.000000000 - 8.302557415
22 F1 Ryd(3d) 0.000000000 - 2.539719264
23 F1 Ryd(4d) 0.000000000 - 8.238463199
24 F1 Ryd(3d) 0.000237378 - 2.539641361
25 F1 Ryd(4d) 0.000000324 - 8.238082330
26 F1 Ryd(3d) 0.000079126 - 2.579216474
27 F1 Ryd(4d) 0.000000108 - 8.281065720

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)F1 s(100.00%) 0.999999728 α -24.776996035
2 LP(1)F1 s(99.97%)p0.00(0.00%)d0.00(0.03%) 1.000000000 α -1.253067121
3 LP(2)F1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.483661548
4 LP(3)F1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.571644166
5 LP(4)F1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.483661548
6 RY*(1)F1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000003 α 0.656819256
7 RY*(2)F1 s(100.00%) 0.000000033 α 25.158154990
8 RY*(3)F1 s(100.00%) 0.000000000 α 42.330922137
9 RY*(4)F1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.422753357
10 RY*(5)F1 s(0.00%)p1.00(100.00%) -0.000000000 α 3.717426577
11 RY*(6)F1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.423658037
12 RY*(7)F1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.391423742
13 RY*(8)F1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.650970928
14 RY*(9)F1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.389044014
15 RY*(10)F1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.422753357
16 RY*(11)F1 s(0.00%)p1.00(100.00%) -0.000000000 α 3.717426577
17 RY*(12)F1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.423658037
18 RY*(13)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.539719264
19 RY*(14)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 8.238463199
20 RY*(15)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.599004030
21 RY*(16)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 8.302557415
22 RY*(17)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.539719264
23 RY*(18)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 8.238463199
24 RY*(19)F1 s(0.02%)p0.00(0.00%)d99.99(99.98%) 0.000000012 α 2.540537433
25 RY*(20)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000165 α 8.238059222
26 RY*(21)F1 s(0.01%)p0.00(0.00%)d1.00(99.99%) 0.000000004 α 2.579509067
27 RY*(22)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000055 α 8.281058037
28 CR(1)F1 s(100.00%) 0.999999820 β -24.746037175
29 LP(1)F1 s(99.97%)p0.00(0.00%)d0.00(0.03%) 1.000000000 β -1.160728523
30 LP(2)F1 s(0.00%)p1.00(100.00%) 1.000000000 β -0.451823147
31 LP(3)F1 s(0.00%)p1.00(100.00%) 1.000000000 β -0.451823147
32 LP(4)F1 s(0.00%)p1.00(100.00%) 0.000000003 β 0.690324504
33 RY*(1)F1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000033 β 25.177923695
34 RY*(2)F1 s(100.00%) 0.000000000 β 42.356471669
35 RY*(3)F1 s(100.00%) -0.000000000 β 0.432701563
36 RY*(4)F1 s(0.00%)p1.00(100.00%) -0.000000000 β 3.741186516
37 RY*(5)F1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.432839168
38 RY*(6)F1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.274845298
39 RY*(7)F1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.454895448
40 RY*(8)F1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.780988373
41 RY*(9)F1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.436960312
42 RY*(10)F1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.432701563
43 RY*(11)F1 s(0.00%)p1.00(100.00%) -0.000000000 β 3.741186516
44 RY*(12)F1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.432839168
45 RY*(13)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.624728765
46 RY*(14)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 8.331742935
47 RY*(15)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.612254598
48 RY*(16)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 8.317967429
49 RY*(17)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.624728765
50 RY*(18)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 8.331742935
51 RY*(19)F1 s(0.02%)p0.00(0.00%)d99.99(99.98%) 0.000000022 β 2.634955993
52 RY*(20)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000086 β 8.346241892
53 RY*(21)F1 s(0.01%)p0.00(0.00%)d1.00(99.99%) 0.000000007 β 2.619822212
54 RY*(22)F1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000029 β 8.327392296

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)F1 424 0.999999728 α -24.776996035
2 LP(1)F1 425 1.000000000 α -1.253067121
3 LP(2)F1 426 1.000000000 α -0.483661548
4 LP(3)F1 427 1.000000000 α -0.571644166
5 LP(4)F1 428 1.000000000 α -0.483661548
6 RY*(1)F1 429 0.000000003 α 0.656819256
7 RY*(2)F1 430 0.000000033 α 25.158154990
8 RY*(3)F1 431 0.000000000 α 42.330922137
9 RY*(4)F1 432 0.000000000 α 0.422753357
10 RY*(5)F1 433 -0.000000000 α 3.717426577
11 RY*(6)F1 434 0.000000000 α 3.423658037
12 RY*(7)F1 435 0.000000000 α 0.391423742
13 RY*(8)F1 436 0.000000000 α 3.650970928
14 RY*(9)F1 437 0.000000000 α 3.389044014
15 RY*(10)F1 438 -0.000000000 α 0.422753357
16 RY*(11)F1 439 -0.000000000 α 3.717426577
17 RY*(12)F1 440 0.000000000 α 3.423658037
18 RY*(13)F1 441 0.000000000 α 2.539719264
19 RY*(14)F1 442 0.000000000 α 8.238463199
20 RY*(15)F1 443 0.000000000 α 2.599004030
21 RY*(16)F1 444 0.000000000 α 8.302557415
22 RY*(17)F1 445 0.000000000 α 2.539719264
23 RY*(18)F1 446 0.000000000 α 8.238463199
24 RY*(19)F1 447 0.000000012 α 2.540537433
25 RY*(20)F1 448 0.000000165 α 8.238059222
26 RY*(21)F1 449 0.000000004 α 2.579509067
27 RY*(22)F1 450 0.000000055 α 8.281058037
28 CR(1)F1 451 0.999999820 β -24.746037175
29 LP(1)F1 452 1.000000000 β -1.160728523
30 LP(2)F1 453 1.000000000 β -0.451823147
31 LP(3)F1 454 1.000000000 β -0.451823147
32 LP(4)F1 455 0.000000003 β 0.690324504
33 RY*(1)F1 456 0.000000033 β 25.177923695
34 RY*(2)F1 457 0.000000000 β 42.356471669
35 RY*(3)F1 458 -0.000000000 β 0.432701563
36 RY*(4)F1 459 -0.000000000 β 3.741186516
37 RY*(5)F1 460 0.000000000 β 3.432839168
38 RY*(6)F1 461 0.000000000 β -0.274845298
39 RY*(7)F1 462 0.000000000 β 0.454895448
40 RY*(8)F1 463 0.000000000 β 3.780988373
41 RY*(9)F1 464 0.000000000 β 3.436960312
42 RY*(10)F1 465 0.000000000 β 0.432701563
43 RY*(11)F1 466 -0.000000000 β 3.741186516
44 RY*(12)F1 467 0.000000000 β 3.432839168
45 RY*(13)F1 468 0.000000000 β 2.624728765
46 RY*(14)F1 469 0.000000000 β 8.331742935
47 RY*(15)F1 470 0.000000000 β 2.612254598
48 RY*(16)F1 471 0.000000000 β 8.317967429
49 RY*(17)F1 472 0.000000000 β 2.624728765
50 RY*(18)F1 473 0.000000000 β 8.331742935
51 RY*(19)F1 474 0.000000022 β 2.634955993
52 RY*(20)F1 475 0.000000086 β 8.346241892
53 RY*(21)F1 476 0.000000007 β 2.619822212
54 RY*(22)F1 477 0.000000029 β 8.327392296

Quote

THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE.