WebMO Job Summary

33236: O (singlet), 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
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -74.9889563791 Hartree
Dipole Moment 0.0000 Debye
Server class (33752)
CPU time 1.8 sec

Partial Charges

Atom Symbol Charge
1 O -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -19.28762
2 - 2 α -0.96354
3 - 2 α -0.3817
4 - 2 α -0.3817
5 - 0 α -0.30103
6 A1G 0 α 0.08301
7 - 0 α 0.14556
8 - 0 α 0.14674
9 - 0 α 0.14674
10 - 0 α 0.94673
11 - 0 α 0.96456
12 - 0 α 0.96456
13 - 0 α 1.17141
14 - 0 α 1.39722
15 T2G 0 α 1.3994
16 T2G 0 α 1.3994
17 T2G 0 α 1.43769
18 - 0 α 1.43769
19 T1U 0 α 4.79116
20 T1U 0 α 4.82731
21 T1U 0 α 4.82731
22 T2G 0 α 6.56374
23 T2G 0 α 6.56374
24 EG 0 α 6.57126
25 T2G 0 α 6.61017
26 EG 0 α 6.61017
27 A1G 0 α 49.56302
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 O1 Cor(1S) 1.999999992 - -19.286781168
2 O1 Val(2S) 1.999726149 - -0.964036207
3 O1 Ryd(3S) -0.000000000 - 0.420564946
4 O1 Ryd(4S) 0.000000000 - 9.856990762
5 O1 Ryd(5S) 0.000000000 - 40.540896853
6 O1 Val(2p) 0.000000000 - -0.300146426
7 O1 Ryd(5p) 0.000000000 - 4.542032897
8 O1 Ryd(3p) 0.000000000 - 0.324222303
9 O1 Ryd(4p) 0.000000000 - 1.016320958
10 O1 Val(2p) 2.000000000 - -0.381701024
11 O1 Ryd(5p) -0.000000000 - 4.574560029
12 O1 Ryd(3p) -0.000000000 - 0.334106828
13 O1 Ryd(4p) -0.000000000 - 1.029943721
14 O1 Val(2p) 2.000000000 - -0.381701024
15 O1 Ryd(5p) 0.000000000 - 4.574560029
16 O1 Ryd(3p) 0.000000000 - 0.334106828
17 O1 Ryd(4p) 0.000000000 - 1.029943721
18 O1 Ryd(3d) 0.000000000 - 1.541285877
19 O1 Ryd(4d) 0.000000000 - 6.421845823
20 O1 Ryd(3d) 0.000000000 - 1.541285877
21 O1 Ryd(4d) 0.000000000 - 6.421845823
22 O1 Ryd(3d) 0.000000000 - 1.580612163
23 O1 Ryd(4d) 0.000000000 - 6.467246513
24 O1 Ryd(3d) 0.000205388 - 1.549776019
25 O1 Ryd(4d) 0.000000006 - 6.437532764
26 O1 Ryd(3d) 0.000068463 - 1.570333448
27 O1 Ryd(4d) 0.000000002 - 6.457341934

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)O1 s(100.00%) 1.999999992 α -19.286781168
2 LP(1)O1 s(99.99%)p0.00(0.00%)d0.00(0.01%) 2.000000000 α -0.964379099
3 LP(2)O1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.381701024
4 LP(3)O1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.381701024
5 LP*(4)O1 s(100.00%) -0.000000000 α 0.420564946
6 RY*(1)O1 s(100.00%) -0.000000000 α 9.856990762
7 RY*(2)O1 s(100.00%) 0.000000000 α 40.540896853
8 RY*(3)O1 s(0.00%)p1.00(100.00%) 0.000000000 α -0.300146426
9 RY*(4)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 4.542032897
10 RY*(5)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.324222303
11 RY*(6)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.016320958
12 RY*(7)O1 s(0.00%)p1.00(100.00%) -0.000000000 α 4.574560029
13 RY*(8)O1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.334106828
14 RY*(9)O1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.029943721
15 RY*(10)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 4.574560029
16 RY*(11)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.334106828
17 RY*(12)O1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.029943721
18 RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.541285877
19 RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.421845823
20 RY*(15)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.541285877
21 RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.421845823
22 RY*(17)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.580612163
23 RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.467246513
24 RY*(19)O1 s(0.01%)p0.00(0.00%)d99.99(99.99%) -0.000000000 α 1.550034234
25 RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000006 α 6.437532764
26 RY*(21)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.570418124
27 RY*(22)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000002 α 6.457341934

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)O1 343 1.999999992 α -19.286781168
2 LP(1)O1 344 2.000000000 α -0.964379099
3 LP(2)O1 345 2.000000000 α -0.381701024
4 LP(3)O1 346 2.000000000 α -0.381701024
5 LP*(4)O1 347 -0.000000000 α 0.420564946
6 RY*(1)O1 348 -0.000000000 α 9.856990762
7 RY*(2)O1 349 0.000000000 α 40.540896853
8 RY*(3)O1 350 0.000000000 α -0.300146426
9 RY*(4)O1 351 0.000000000 α 4.542032897
10 RY*(5)O1 352 0.000000000 α 0.324222303
11 RY*(6)O1 353 0.000000000 α 1.016320958
12 RY*(7)O1 354 -0.000000000 α 4.574560029
13 RY*(8)O1 355 -0.000000000 α 0.334106828
14 RY*(9)O1 356 -0.000000000 α 1.029943721
15 RY*(10)O1 357 0.000000000 α 4.574560029
16 RY*(11)O1 358 0.000000000 α 0.334106828
17 RY*(12)O1 359 0.000000000 α 1.029943721
18 RY*(13)O1 360 0.000000000 α 1.541285877
19 RY*(14)O1 361 0.000000000 α 6.421845823
20 RY*(15)O1 362 0.000000000 α 1.541285877
21 RY*(16)O1 363 0.000000000 α 6.421845823
22 RY*(17)O1 364 0.000000000 α 1.580612163
23 RY*(18)O1 365 0.000000000 α 6.467246513
24 RY*(19)O1 366 -0.000000000 α 1.550034234
25 RY*(20)O1 367 0.000000006 α 6.437532764
26 RY*(21)O1 368 -0.000000000 α 1.570418124
27 RY*(22)O1 369 0.000000002 α 6.457341934

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