WebMO Job Summary

33237: O (triplet), 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 O(3)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -75.0900576962 Hartree
Dipole Moment 0.0000 Debye
Server class (33753)
CPU time 1.9 sec

Partial Charges

Atom Symbol Charge
1 O 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -19.27824
2 - 1 α -1.02514
3 - 1 α -0.46637
4 - 1 α -0.46637
5 - 1 α -0.39155
6 A1G 0 α 0.08064
7 - 0 α 0.14013
8 - 0 α 0.14013
9 - 0 α 0.14715
10 - 0 α 0.92387
11 - 0 α 0.92387
12 - 0 α 0.96265
13 - 0 α 1.14903
14 T2G 0 α 1.3584
15 - 0 α 1.3584
16 T2G 0 α 1.39946
17 T2G 0 α 1.39946
18 - 0 α 1.41431
19 T1U 0 α 4.76121
20 T1U 0 α 4.76121
21 T1U 0 α 4.82673
22 T2G 0 α 6.4897
23 - 0 α 6.4897
24 T2G 0 α 6.55266
25 T2G 0 α 6.55266
26 - 0 α 6.5736
27 A1G 0 α 49.5709
28 A1G 1 β -19.2264
29 - 1 β -0.86659
30 - 1 β -0.33945
31 - 0 β -0.19047
32 - 0 β -0.19047
33 A1G 0 β 0.0942
34 - 0 β 0.15149
35 - 0 β 0.16602
36 - 0 β 0.16602
37 - 0 β 0.98525
38 - 0 β 1.01138
39 - 0 β 1.01138
40 - 0 β 1.21898
41 T2G 0 β 1.45798
42 T2G 0 β 1.45798
43 - 0 β 1.46262
44 - 0 β 1.47075
45 T2G 0 β 1.47075
46 T1U 0 β 4.86984
47 T1U 0 β 4.90001
48 T1U 0 β 4.90001
49 T2G 0 β 6.66428
50 T2G 0 β 6.66428
51 EG 0 β 6.67362
52 EG 0 β 6.70553
53 T2G 0 β 6.70553
54 A1G 0 β 49.62347
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -1.00000  

Natural Population Analysis

Atom Symbol Charge
1 O 1.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 O1 Cor(1S) 0.999999575 - -19.266156089
2 O1 Val(2S) 0.999283338 - -1.035607900
3 O1 Ryd(3S) 0.000347713 - 0.482975235
4 O1 Ryd(4S) 0.000000154 - 18.622530133
5 O1 Ryd(5S) 0.000000000 - 31.695185710
6 O1 Val(2p) 0.999217255 - -0.465779253
7 O1 Ryd(3p) 0.000782725 - 0.294632346
8 O1 Ryd(5p) 0.000000019 - 3.721297775
9 O1 Ryd(4p) -0.000000000 - 1.808685586
10 O1 Val(2p) 0.999926375 - -0.391496476
11 O1 Ryd(3p) 0.000073334 - 0.320726823
12 O1 Ryd(5p) 0.000000291 - 3.785964282
13 O1 Ryd(4p) 0.000000000 - 1.829775243
14 O1 Val(2p) 0.999217255 - -0.465779253
15 O1 Ryd(3p) 0.000782725 - 0.294632346
16 O1 Ryd(5p) 0.000000019 - 3.721297775
17 O1 Ryd(4p) 0.000000000 - 1.808685586
18 O1 Ryd(3d) 0.000000000 - 1.950282717
19 O1 Ryd(4d) 0.000000000 - 6.001836604
20 O1 Ryd(3d) 0.000000000 - 1.899766062
21 O1 Ryd(4d) 0.000000000 - 5.948336078
22 O1 Ryd(3d) 0.000000000 - 1.950282717
23 O1 Ryd(4d) 0.000000000 - 6.001836604
24 O1 Ryd(3d) 0.000276516 - 1.950219507
25 O1 Ryd(4d) 0.000000399 - 6.001443290
26 O1 Ryd(3d) 0.000092172 - 1.916583877
27 O1 Ryd(4d) 0.000000133 - 5.966038482

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)O1 s(100.00%) 0.999999575 α -19.266156089
2 LP(1)O1 s(99.96%)p0.00(0.00%)d0.00(0.04%) 1.000000000 α -1.037204911
3 LP(2)O1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.466374321
4 LP(3)O1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.391548430
5 LP(4)O1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.466374321
6 RY*(1)O1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000003 α 0.483504964
7 RY*(2)O1 s(100.00%) 0.000000154 α 18.622530124
8 RY*(3)O1 s(100.00%) 0.000000000 α 31.695185710
9 RY*(4)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.295228472
10 RY*(5)O1 s(0.00%)p1.00(100.00%) -0.000000000 α 3.721296718
11 RY*(6)O1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.808685586
12 RY*(7)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.320779060
13 RY*(8)O1 s(0.00%)p1.00(100.00%) -0.000000000 α 3.785963999
14 RY*(9)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.829775243
15 RY*(10)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.295228472
16 RY*(11)O1 s(0.00%)p1.00(100.00%) -0.000000000 α 3.721296718
17 RY*(12)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.808685586
18 RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.950282717
19 RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.001836604
20 RY*(15)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.899766062
21 RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 5.948336078
22 RY*(17)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.950282717
23 RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.001836604
24 RY*(19)O1 s(0.03%)p0.00(0.00%)d99.99(99.97%) 0.000000025 α 1.951038395
25 RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000176 α 6.001420221
26 RY*(21)O1 s(0.01%)p0.00(0.00%)d1.00(99.99%) 0.000000008 α 1.916863061
27 RY*(22)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000059 α 5.966030770
28 CR(1)O1 s(100.00%) 0.999999694 β -19.215826316
29 LP(1)O1 s(99.96%)p0.00(0.00%)d0.00(0.04%) 1.000000000 β -0.877159064
30 LP(2)O1 s(0.00%)p1.00(100.00%) 1.000000000 β -0.339449389
31 LP(3)O1 s(0.00%)p1.00(100.00%) 0.000000003 β 0.541741178
32 LP(4)O1 s(0.00%)p1.00(100.00%) 0.000000154 β 18.656429689
33 RY*(1)O1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 31.738669211
34 RY*(2)O1 s(100.00%) 0.000000000 β -0.180754205
35 RY*(3)O1 s(100.00%) 0.000000000 β 0.356833064
36 RY*(4)O1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.868392353
37 RY*(5)O1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.842465698
38 RY*(6)O1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.337120440
39 RY*(7)O1 s(0.00%)p1.00(100.00%) -0.000000000 β 3.830488542
40 RY*(8)O1 s(0.00%)p1.00(100.00%) -0.000000000 β 1.838974456
41 RY*(9)O1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.180754205
42 RY*(10)O1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.356833064
43 RY*(11)O1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.868392353
44 RY*(12)O1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.842465698
45 RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.033557426
46 RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 6.088706717
47 RY*(15)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.058631460
48 RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 6.117648214
49 RY*(17)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.033557426
50 RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 6.088706717
51 RY*(19)O1 s(0.03%)p0.00(0.00%)d99.99(99.97%) 0.000000014 β 2.043795309
52 RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000097 β 6.102302457
53 RY*(21)O1 s(0.01%)p0.00(0.00%)d1.00(99.99%) 0.000000005 β 2.053685534
54 RY*(22)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000032 β 6.112532886

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)O1 370 0.999999575 α -19.266156089
2 LP(1)O1 371 1.000000000 α -1.037204911
3 LP(2)O1 372 1.000000000 α -0.466374321
4 LP(3)O1 373 1.000000000 α -0.391548430
5 LP(4)O1 374 1.000000000 α -0.466374321
6 RY*(1)O1 375 0.000000003 α 0.483504964
7 RY*(2)O1 376 0.000000154 α 18.622530124
8 RY*(3)O1 377 0.000000000 α 31.695185710
9 RY*(4)O1 378 -0.000000000 α 0.295228472
10 RY*(5)O1 379 -0.000000000 α 3.721296718
11 RY*(6)O1 380 -0.000000000 α 1.808685586
12 RY*(7)O1 381 0.000000000 α 0.320779060
13 RY*(8)O1 382 -0.000000000 α 3.785963999
14 RY*(9)O1 383 0.000000000 α 1.829775243
15 RY*(10)O1 384 0.000000000 α 0.295228472
16 RY*(11)O1 385 -0.000000000 α 3.721296718
17 RY*(12)O1 386 0.000000000 α 1.808685586
18 RY*(13)O1 387 0.000000000 α 1.950282717
19 RY*(14)O1 388 0.000000000 α 6.001836604
20 RY*(15)O1 389 0.000000000 α 1.899766062
21 RY*(16)O1 390 0.000000000 α 5.948336078
22 RY*(17)O1 391 0.000000000 α 1.950282717
23 RY*(18)O1 392 0.000000000 α 6.001836604
24 RY*(19)O1 393 0.000000025 α 1.951038395
25 RY*(20)O1 394 0.000000176 α 6.001420221
26 RY*(21)O1 395 0.000000008 α 1.916863061
27 RY*(22)O1 396 0.000000059 α 5.966030770
28 CR(1)O1 397 0.999999694 β -19.215826316
29 LP(1)O1 398 1.000000000 β -0.877159064
30 LP(2)O1 399 1.000000000 β -0.339449389
31 LP(3)O1 400 0.000000003 β 0.541741178
32 LP(4)O1 401 0.000000154 β 18.656429689
33 RY*(1)O1 402 0.000000000 β 31.738669211
34 RY*(2)O1 403 0.000000000 β -0.180754205
35 RY*(3)O1 404 0.000000000 β 0.356833064
36 RY*(4)O1 405 0.000000000 β 3.868392353
37 RY*(5)O1 406 0.000000000 β 1.842465698
38 RY*(6)O1 407 -0.000000000 β 0.337120440
39 RY*(7)O1 408 -0.000000000 β 3.830488542
40 RY*(8)O1 409 -0.000000000 β 1.838974456
41 RY*(9)O1 410 0.000000000 β -0.180754205
42 RY*(10)O1 411 0.000000000 β 0.356833064
43 RY*(11)O1 412 0.000000000 β 3.868392353
44 RY*(12)O1 413 0.000000000 β 1.842465698
45 RY*(13)O1 414 0.000000000 β 2.033557426
46 RY*(14)O1 415 0.000000000 β 6.088706717
47 RY*(15)O1 416 0.000000000 β 2.058631460
48 RY*(16)O1 417 0.000000000 β 6.117648214
49 RY*(17)O1 418 0.000000000 β 2.033557426
50 RY*(18)O1 419 0.000000000 β 6.088706717
51 RY*(19)O1 420 0.000000014 β 2.043795309
52 RY*(20)O1 421 0.000000097 β 6.102302457
53 RY*(21)O1 422 0.000000005 β 2.053685534
54 RY*(22)O1 423 0.000000032 β 6.112532886

Quote

WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII