WebMO Job Summary
53953: H3O(+1) hydronium, Natural Bond Orbitals - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry
H
3
O(1+)
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-76.6890841763 Hartree
Dipole Moment
1.6769 Debye
Server
batch (55463)
CPU time
15.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
323.7296992
10.79846042024
b
323.7296992
10.79846042024
c
186.8834986
6.23376251180
Partial Charges
Atom
Symbol
Charge
1
O
-0.644303
2
H
0.548101
3
H
0.548101
4
H
0.548101
Molecular Orbitals
Display Range
-
/ 21
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1
2
-19.59186 Hartree
2
A1
2
-1.45230 Hartree
3
E
2
-0.93829 Hartree
4
E
2
-0.93829 Hartree
5
A1
2
-0.74205 Hartree
6
A1
0
-0.26866 Hartree
7
E
0
-0.16805 Hartree
8
E
0
-0.16805 Hartree
9
E
0
0.42336 Hartree
10
E
0
0.42336 Hartree
11
A1
0
0.47920 Hartree
12
A1
0
0.50867 Hartree
13
E
0
0.67543 Hartree
14
E
0
0.67543 Hartree
15
A1
0
0.88987 Hartree
16
E
0
1.28468 Hartree
17
E
0
1.28468 Hartree
18
A1
0
1.70191 Hartree
19
E
0
2.10882 Hartree
20
E
0
2.10882 Hartree
21
A1
0
3.25883 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
O
-0.82263
2
H
0.60754
3
H
0.60754
4
H
0.60754
Natural Atomic Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
O1 Cor(1S)
1.999908619
-19.449126028 Hartree
2
O1 Val(2S)
1.691801858
-1.318923363 Hartree
3
O1 Ryd(4S)
0.000004114
3.188386168 Hartree
4
O1 Ryd(3S)
0.000000244
0.980021166 Hartree
5
O1 Val(2p)
1.596128464
-0.727512732 Hartree
6
O1 Ryd(3p)
0.000294458
0.654932359 Hartree
7
O1 Val(2p)
1.596128464
-0.727512732 Hartree
8
O1 Ryd(3p)
0.000294458
0.654932359 Hartree
9
O1 Val(2p)
1.931657525
-0.727757751 Hartree
10
O1 Ryd(3p)
0.000977357
0.519959646 Hartree
11
O1 Ryd(3d)
0.000264216
1.818535589 Hartree
12
O1 Ryd(3d)
0.001499577
1.503112551 Hartree
13
O1 Ryd(3d)
0.001499577
1.503112551 Hartree
14
O1 Ryd(3d)
0.000264216
1.818535589 Hartree
15
O1 Ryd(3d)
0.001906761
1.614252081 Hartree
16
H2 Val(1S)
0.392265053
-0.150624098 Hartree
17
H2 Ryd(2S)
0.000191645
0.234143916 Hartree
18
H3 Val(1S)
0.392265053
-0.150624098 Hartree
19
H3 Ryd(2S)
0.000191645
0.234143916 Hartree
20
H4 Val(1S)
0.392265053
-0.150624098 Hartree
21
H4 Ryd(2S)
0.000191645
0.234143916 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
BD(1)O1(H2) 1s(27.45%)p2.64(72.48%)d0.00(0.08%)
1.607708981
-0.895239669 Hartree
2
BD(1)H2(O1) 2s(100.00%)
0.392265021
-0.150443487 Hartree
3
BD(1)O1(H3) 1s(27.45%)p2.64(72.48%)d0.00(0.08%)
1.607708981
-0.895239669 Hartree
4
BD(1)H3(O1) 3s(100.00%)
0.392265021
-0.150443487 Hartree
5
BD(1)O1(H4) 1s(27.45%)p2.64(72.48%)d0.00(0.08%)
1.607708981
-0.895239669 Hartree
6
BD(1)H4(O1) 4s(100.00%)
0.392265021
-0.150443487 Hartree
7
CR(1)O1 s(100.00%)
1.999908607
-19.449016852 Hartree
8
LP(1)O1 s(17.62%)p4.67(82.29%)d0.01(0.09%)
1.999588406
-0.812781620 Hartree
9
RY*(1)O1 s(100.00%)p0.00(0.00%)
0.000000000
3.188426546 Hartree
10
RY*(2)O1 s(100.00%)p0.00(0.00%)
0.000000000
0.980028854 Hartree
11
RY*(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)
0.000000000
0.654598587 Hartree
12
RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)
0.000000000
0.654598587 Hartree
13
RY*(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)
0.000000533
0.520550407 Hartree
14
RY*(6)O1 s(0.00%)p1.00(0.02%)d99.99(99.98%)
0.000000000
1.816657652 Hartree
15
RY*(7)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)
0.000000000
1.502672640 Hartree
16
RY*(8)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)
0.000000000
1.502402567 Hartree
17
RY*(9)O1 s(0.00%)p1.00(0.02%)d99.99(99.98%)
0.000000000
1.816927726 Hartree
18
RY*(10)O1 s(0.04%)p1.47(0.06%)d99.99(99.90%)
0.000005417
1.615601368 Hartree
19
RY*(1)H2 s(100.00%)
0.000191677
0.233963305 Hartree
20
RY*(1)H3 s(100.00%)
0.000191677
0.233963305 Hartree
21
RY*(1)H4 s(100.00%)
0.000191677
0.233963305 Hartree
Natural Bond Orbitals
Display Range
-
/ 21
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
BD(1)O1-H2
609
,
610
1.999828492
-1.133257034 Hartree
2
BD(1)O1-H3
611
,
612
1.999828492
-1.133257034 Hartree
3
BD(1)O1-H4
613
,
614
1.999828493
-1.133257035 Hartree
4
CR(1)O1
615
1.999908607
-19.449016852 Hartree
5
LP(1)O1
616
1.999588406
-0.812781620 Hartree
6
RY*(1)O1
617
0.000000000
3.188426546 Hartree
7
RY*(2)O1
618
0.000000000
0.980028854 Hartree
8
RY*(3)O1
619
0.000000000
0.654598587 Hartree
9
RY*(4)O1
620
0.000000000
0.654598587 Hartree
10
RY*(5)O1
621
0.000000533
0.520550407 Hartree
11
RY*(6)O1
622
0.000000000
1.816657652 Hartree
12
RY*(7)O1
623
0.000000000
1.502672640 Hartree
13
RY*(8)O1
624
0.000000000
1.502402567 Hartree
14
RY*(9)O1
625
0.000000000
1.816927726 Hartree
15
RY*(10)O1
626
0.000005417
1.615601368 Hartree
16
RY*(1)H2
627
0.000191677
0.233963305 Hartree
17
RY*(1)H3
628
0.000191677
0.233963305 Hartree
18
RY*(1)H4
629
0.000191677
0.233963305 Hartree
19
BD*(1)O1-H2
0.000145509
0.087573878 Hartree
20
BD*(1)O1-H3
0.000145509
0.087573878 Hartree
21
BD*(1)O1-H4
0.000145509
0.087573878 Hartree
Quote
IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934