WebMO Job Summary

391242: HO(-1) hydroxide, 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) EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry HO(1-)
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -75.8280396477 Hartree
Dipole Moment 1.7114 Debye
Server class (392820)
CPU time 66 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 570.3017918 19.02322011717
c 570.3017918 19.02322011717

Partial Charges

Atom Symbol Charge
1 O -1.136182  
2 H 0.136182  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.75994
2 - 2 - -0.59031
3 - 2 - -0.09124
4 - 2 - 0.04706
5 - 2 - 0.04706
6 - 0 - 0.2955
7 - 0 - 0.37729
8 - 0 - 0.3861
9 - 0 - 0.3861
10 - 0 - 0.41097
11 - 0 - 0.76784
12 - 0 - 1.27051
13 - 0 - 1.31954
14 - 0 - 1.31954
15 - 0 - 1.54378
16 - 0 - 1.54378
17 - 0 - 1.56746
18 - 0 - 1.83684
19 - 0 - 1.83684
20 - 0 - 2.0292
21 - 0 - 2.37865
22 - 0 - 2.37865
23 - 0 - 2.7642
24 - 0 - 3.1843
25 - 0 - 5.28829
26 - 0 - 5.28829
27 - 0 - 5.90189
28 - 0 - 7.07835
29 - 0 - 7.07835
30 - 0 - 7.15116
31 - 0 - 7.15116
32 - 0 - 7.34045
33 - 0 - 50.15261
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -1.36780  
2 H 0.36780  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 O1 Cor(1S) 1.999904275 - -18.558229737
2 O1 Val(2S) 1.862599825 - -0.624907030
3 O1 Ryd(4S) 0.001824887 - 1.555514750
4 O1 Ryd(3S) -0.000000000 - 0.753003531
5 O1 Ryd(5S) -0.000000000 - 49.745572573
6 O1 Val(2p) 1.995880240 - 0.049770353
7 O1 Ryd(3p) 0.000903972 - 0.721739756
8 O1 Ryd(4p) 0.000001493 - 2.117100152
9 O1 Ryd(5p) 0.000000000 - 4.168256289
10 O1 Val(2p) 1.995880240 - 0.049770353
11 O1 Ryd(3p) 0.000903972 - 0.721739756
12 O1 Ryd(4p) 0.000001493 - 2.117100152
13 O1 Ryd(5p) 0.000000000 - 4.168256289
14 O1 Val(2p) 1.499028744 - 0.094802441
15 O1 Ryd(3p) 0.005475555 - 0.718606274
16 O1 Ryd(4p) 0.000118940 - 2.410033952
17 O1 Ryd(5p) 0.000000190 - 4.324480996
18 O1 Ryd(3d) 0.000000000 - 1.878004398
19 O1 Ryd(4d) 0.000000000 - 7.037184688
20 O1 Ryd(3d) 0.001368874 - 2.023366651
21 O1 Ryd(4d) 0.000004044 - 7.110888634
22 O1 Ryd(3d) 0.001368874 - 2.023366651
23 O1 Ryd(4d) 0.000004044 - 7.110888634
24 O1 Ryd(3d) 0.000000000 - 1.878004399
25 O1 Ryd(4d) 0.000000000 - 7.037184710
26 O1 Ryd(3d) 0.002516999 - 2.636356451
27 O1 Ryd(4d) 0.000009044 - 7.286327869
28 H2 Val(1S) 0.627045276 - 0.413128899
29 H2 Ryd(2S) 0.000683667 - 1.432448082
30 H2 Ryd(3S) 0.000076428 - 1.504767518
31 H2 Ryd(2p) 0.001841376 - 1.923463247
32 H2 Ryd(2p) 0.001841376 - 1.923463247
33 H2 Ryd(2p) 0.000716170 - 2.928825762

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)O1(H2) 1s(21.70%)p3.60(78.12%)d0.01(0.18%) 1.372269744 - -0.015982564
2 BD(1)H2(O1) 2s(99.89%)p0.00(0.11%) 0.627730304 - 0.420668055
3 CR(1)O1 s(100.00%) 1.999904275 - -18.558249574
4 LP(1)O1 s(78.36%)p0.28(21.63%)d0.00(0.00%) 1.999295145 - -0.497049614
5 LP(2)O1 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.998158624 - 0.048790120
6 LP(3)O1 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.998158624 - 0.048790120
7 RY*(1)O1 s(99.88%)p0.00(0.12%)d0.00(0.00%) 0.000000000 - 1.552168358
8 RY*(2)O1 s(100.00%) 0.000000000 - 0.753003531
9 RY*(3)O1 s(100.00%) -0.000000000 - 49.745572573
10 RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.721976688
11 RY*(5)O1 s(0.00%)p1.00(100.00%) -0.000000000 - 2.117116050
12 RY*(6)O1 s(0.00%)p1.00(100.00%) -0.000000000 - 4.168256282
13 RY*(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.721976688
14 RY*(8)O1 s(0.00%)p1.00(100.00%) -0.000000000 - 2.117116050
15 RY*(9)O1 s(0.00%)p1.00(100.00%) -0.000000000 - 4.168256282
16 RY*(10)O1 s(0.04%)p99.99(99.96%)d0.02(0.00%) 0.000002599 - 0.708922218
17 RY*(11)O1 s(0.01%)p1.00(99.99%) 0.000003414 - 2.410397225
18 RY*(12)O1 s(0.00%)p1.00(100.00%) 0.000000185 - 4.324478035
19 RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.878004398
20 RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 7.037184688
21 RY*(15)O1 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.024132757
22 RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 7.110849937
23 RY*(17)O1 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.024132757
24 RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 7.110849937
25 RY*(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.878004399
26 RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 7.037184710
27 RY*(21)O1 s(0.02%)p6.76(0.16%)d99.99(99.82%) 0.000003096 - 2.632102333
28 RY*(22)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000003 - 7.286199548
29 RY*(1)H2 s(0.00%)p1.00(100.00%) 0.001841376 - 1.923463247
30 RY*(2)H2 s(0.00%)p1.00(100.00%) 0.001841376 - 1.923463247
31 RY*(3)H2 s(96.82%)p0.03(3.18%) 0.000705792 - 1.503855615
32 RY*(4)H2 s(89.83%)p0.11(10.17%) 0.000085446 - 1.743755062
33 RY*(5)H2 s(13.45%)p6.43(86.55%) 0.000000000 - 2.610891528

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)O1-H2 1, 2 2.000000000 - -0.384492190
2 CR(1)O1 3 1.999904274 - -18.558249565
3 LP(1)O1 4 1.999295144 - -0.497049614
4 LP(2)O1 5 1.998158624 - 0.048790120
5 LP(3)O1 6 1.998158624 - 0.048790120
6 RY*(1)O1 7 0.000000000 - 1.552168358
7 RY*(2)O1 8 0.000000000 - 0.753003531
8 RY*(3)O1 9 -0.000000000 - 49.745572573
9 RY*(4)O1 10 0.000000000 - 0.721976688
10 RY*(5)O1 11 -0.000000000 - 2.117116050
11 RY*(6)O1 12 -0.000000000 - 4.168256282
12 RY*(7)O1 13 -0.000000000 - 0.721976688
13 RY*(8)O1 14 -0.000000000 - 2.117116050
14 RY*(9)O1 15 -0.000000000 - 4.168256282
15 RY*(10)O1 16 0.000002599 - 0.708922218
16 RY*(11)O1 17 0.000003414 - 2.410397225
17 RY*(12)O1 18 0.000000185 - 4.324478035
18 RY*(13)O1 19 0.000000000 - 1.878004398
19 RY*(14)O1 20 0.000000000 - 7.037184688
20 RY*(15)O1 21 -0.000000000 - 2.024132757
21 RY*(16)O1 22 -0.000000000 - 7.110849937
22 RY*(17)O1 23 -0.000000000 - 2.024132757
23 RY*(18)O1 24 -0.000000000 - 7.110849937
24 RY*(19)O1 25 0.000000000 - 1.878004399
25 RY*(20)O1 26 0.000000000 - 7.037184710
26 RY*(21)O1 27 0.000003096 - 2.632102333
27 RY*(22)O1 28 0.000000003 - 7.286199548
28 RY*(1)H2 29 0.001841376 - 1.923463247
29 RY*(2)H2 30 0.001841376 - 1.923463247
30 RY*(3)H2 31 0.000705792 - 1.503855615
31 RY*(4)H2 32 0.000085446 - 1.743755062
32 RY*(5)H2 33 0.000000000 - 2.610891528
33 BD*(1)O1-H2 0.000000048 - 0.789177682

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