WebMO Job Summary

273854: 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)
Method B3LYP
Stoichiometry HO(1-)
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -75.8277938936 Hartree
Dipole Moment 1.7114 Debye
Server class (274798)
CPU time 64.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 570.3041513 19.02329882161
c 570.3041513 19.02329882161

Partial Charges

Atom Symbol Charge
1 O -1.136183  
2 H 0.136183  

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 - 5.9019
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) 1.999904274 - -18.558228735
2 O1 Val(2S) 1.862599089 - -0.624906990
3 O1 Ryd(4S) 0.001824890 - 1.555513903
4 O1 Ryd(3S) -0.000000000 - 0.753018904
5 O1 Ryd(5S) -0.000000000 - 49.745557678
6 O1 Val(2p) 1.995880218 - 0.049770380
7 O1 Ryd(3p) 0.000903979 - 0.721739753
8 O1 Ryd(4p) 0.000001493 - 2.117112051
9 O1 Ryd(5p) 0.000000000 - 4.168244572
10 O1 Val(2p) 1.995880218 - 0.049770380
11 O1 Ryd(3p) 0.000903979 - 0.721739753
12 O1 Ryd(4p) 0.000001493 - 2.117112051
13 O1 Ryd(5p) 0.000000000 - 4.168244572
14 O1 Val(2p) 1.499029643 - 0.094802718
15 O1 Ryd(3p) 0.005475589 - 0.718606831
16 O1 Ryd(4p) 0.000118939 - 2.410048627
17 O1 Ryd(5p) 0.000000190 - 4.324469544
18 O1 Ryd(3d) 0.000000000 - 1.878004838
19 O1 Ryd(4d) 0.000000000 - 7.037184334
20 O1 Ryd(3d) 0.001368880 - 2.023367739
21 O1 Ryd(4d) 0.000004044 - 7.110888434
22 O1 Ryd(3d) 0.001368880 - 2.023367739
23 O1 Ryd(4d) 0.000004044 - 7.110888434
24 O1 Ryd(3d) 0.000000000 - 1.878004838
25 O1 Ryd(4d) 0.000000000 - 7.037184356
26 O1 Ryd(3d) 0.002517002 - 2.636360086
27 O1 Ryd(4d) 0.000009044 - 7.286327343
28 H2 Val(1S) 0.627045086 - 0.413131310
29 H2 Ryd(2S) 0.000683658 - 1.432462257
30 H2 Ryd(3S) 0.000076428 - 1.504750358
31 H2 Ryd(2p) 0.001841386 - 1.923464687
32 H2 Ryd(2p) 0.001841386 - 1.923464687
33 H2 Ryd(2p) 0.000716167 - 2.928829384

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%) 1.372269937 - -0.015982657
2 BD(1)H2(O1) 2s(99.89%)p0.00(0.11%) 0.627730111 - 0.420670495
3 CR(1)O1 s(100.00%) 1.999904274 - -18.558248574
4 LP(1)O1 s(78.36%)p0.28(21.64%)d0.00(0.00%) 1.999295154 - -0.497048991
5 LP(2)O1 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.998158614 - 0.048790141
6 LP(3)O1 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.998158614 - 0.048790141
7 RY*(1)O1 s(99.88%)p0.00(0.12%)d0.00(0.00%) 0.000000000 - 1.552167499
8 RY*(2)O1 s(100.00%) 0.000000000 - 0.753018904
9 RY*(3)O1 s(100.00%) -0.000000000 - 49.745557678
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 - 2.117127949
12 RY*(6)O1 s(0.00%)p1.00(100.00%) 0.000000000 - 4.168244565
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 - 2.117127949
15 RY*(9)O1 s(0.00%)p1.00(100.00%) -0.000000000 - 4.168244565
16 RY*(10)O1 s(0.04%)p99.99(99.96%)d0.02(0.00%) 0.000002599 - 0.708922654
17 RY*(11)O1 s(0.01%)p1.00(99.99%) 0.000003414 - 2.410411899
18 RY*(12)O1 s(0.00%)p1.00(100.00%) 0.000000185 - 4.324466583
19 RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.878004838
20 RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 7.037184334
21 RY*(15)O1 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.024133849
22 RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 7.110849737
23 RY*(17)O1 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.024133849
24 RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 7.110849737
25 RY*(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.878004838
26 RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 7.037184356
27 RY*(21)O1 s(0.02%)p6.76(0.16%)d99.99(99.82%) 0.000003096 - 2.632105892
28 RY*(22)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000003 - 7.286199021
29 RY*(1)H2 s(0.00%)p1.00(100.00%) 0.001841386 - 1.923464687
30 RY*(2)H2 s(0.00%)p1.00(100.00%) 0.001841386 - 1.923464687
31 RY*(3)H2 s(96.82%)p0.03(3.18%) 0.000705783 - 1.503868227
32 RY*(4)H2 s(89.83%)p0.11(10.17%) 0.000085446 - 1.743742487
33 RY*(5)H2 s(13.45%)p6.43(86.55%) 0.000000000 - 2.610892099

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)O1-H2 1381, 1382 2.000000000 - -0.384494109
2 CR(1)O1 1383 1.999904274 - -18.558248574
3 LP(1)O1 1384 1.999295154 - -0.497048991
4 LP(2)O1 1385 1.998158614 - 0.048790141
5 LP(3)O1 1386 1.998158614 - 0.048790141
6 RY*(1)O1 1387 0.000000000 - 1.552167499
7 RY*(2)O1 1388 0.000000000 - 0.753018904
8 RY*(3)O1 1389 -0.000000000 - 49.745557678
9 RY*(4)O1 1390 -0.000000000 - 0.721976688
10 RY*(5)O1 1391 -0.000000000 - 2.117127949
11 RY*(6)O1 1392 0.000000000 - 4.168244565
12 RY*(7)O1 1393 0.000000000 - 0.721976688
13 RY*(8)O1 1394 -0.000000000 - 2.117127949
14 RY*(9)O1 1395 -0.000000000 - 4.168244565
15 RY*(10)O1 1396 0.000002599 - 0.708922654
16 RY*(11)O1 1397 0.000003414 - 2.410411899
17 RY*(12)O1 1398 0.000000185 - 4.324466583
18 RY*(13)O1 1399 0.000000000 - 1.878004838
19 RY*(14)O1 1400 0.000000000 - 7.037184334
20 RY*(15)O1 1401 -0.000000000 - 2.024133849
21 RY*(16)O1 1402 0.000000000 - 7.110849737
22 RY*(17)O1 1403 -0.000000000 - 2.024133849
23 RY*(18)O1 1404 -0.000000000 - 7.110849737
24 RY*(19)O1 1405 0.000000000 - 1.878004838
25 RY*(20)O1 1406 0.000000000 - 7.037184356
26 RY*(21)O1 1407 0.000003096 - 2.632105892
27 RY*(22)O1 1408 0.000000003 - 7.286199021
28 RY*(1)H2 1409 0.001841386 - 1.923464687
29 RY*(2)H2 1410 0.001841386 - 1.923464687
30 RY*(3)H2 1411 0.000705783 - 1.503868227
31 RY*(4)H2 1412 0.000085446 - 1.743742487
32 RY*(5)H2 1413 0.000000000 - 2.610892099
33 BD*(1)O1-H2 0.000000048 - 0.789181948

Quote

SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON