WebMO Job Summary
406732: H atomic hydrogen, Natural Bond Orbitals - Gaussian
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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
H(2)
Symmetry
OH
Basis
6-311+G(2d,p)
UB3LYP Energy
-0.50215593009 Hartree
Dipole Moment
0.0000 Debye
Server
class (408302)
CPU time
65.9 sec
Partial Charges
Atom
Symbol
Charge
1
H
-0.000000
Molecular Orbitals
Show all
Orbital
Symmetry
Occupancy
Spin
Energy ()
Actions
1
A1G
1
α
-0.3217
2
A1G
0
α
0.24504
3
T1U
0
α
1.25319
4
T1U
0
α
1.25319
5
T1U
0
α
1.25319
6
A1G
0
α
2.14455
7
A1G
0
α
0.02946
8
A1G
0
α
0.46427
9
T1U
0
α
1.58489
10
T1U
0
α
1.58489
11
T1U
0
α
1.58489
12
A1G
0
α
2.56407
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
H
0.50000
Natural Population Analysis
Atom
Symbol
Charge
1
H
0.50000
Natural Atomic Orbitals
Show all
Orbital
Description
Occupancy
Spin
Energy ()
Actions
1
H1 Val(1S)
1.000000000
-
-0.321700618
2
H1 Ryd(2S)
-0.000000000
-
0.561114763
3
H1 Ryd(3S)
-0.000000000
-
1.828478905
4
H1 Ryd(2p)
0.000000000
-
1.253193688
5
H1 Ryd(2p)
0.000000000
-
1.253193688
6
H1 Ryd(2p)
0.000000000
-
1.253193688
Natural Hybrid Orbitals
Show all
Orbital
Description
Occupancy
Spin
Energy ()
Actions
1
LP(1)H1 s(100.00%)
1.000000000
α
-0.321700618
2
RY*(1)H1 s(100.00%)
-0.000000000
α
0.561114763
3
RY*(2)H1 s(100.00%)
-0.000000000
α
1.828478905
4
RY*(3)H1 s(0.00%)p1.00(100.00%)
0.000000000
α
1.253193688
5
RY*(4)H1 s(0.00%)p1.00(100.00%)
0.000000000
α
1.253193688
6
RY*(5)H1 s(0.00%)p1.00(100.00%)
0.000000000
α
1.253193688
7
LP(1)H1 s(100.00%)
0.000000000
α
0.088237355
8
RY*(1)H1 s(100.00%)
0.000000000
α
0.865641046
9
RY*(2)H1 s(100.00%)
0.000000000
α
2.103920299
10
RY*(3)H1 s(0.00%)p1.00(100.00%)
0.000000000
α
1.584887082
11
RY*(4)H1 s(0.00%)p1.00(100.00%)
0.000000000
α
1.584887082
12
RY*(5)H1 s(0.00%)p1.00(100.00%)
0.000000000
α
1.584887082
Natural Bond Orbitals
Show all
Orbital
Description
NHOs
Occupancy
Spin
Energy ()
Actions
1
LP(1)H1
136
1.000000000
α
-0.321700618
2
RY*(1)H1
137
-0.000000000
α
0.561114763
3
RY*(2)H1
138
-0.000000000
α
1.828478905
4
RY*(3)H1
139
0.000000000
α
1.253193688
5
RY*(4)H1
140
0.000000000
α
1.253193688
6
RY*(5)H1
141
0.000000000
α
1.253193688
7
LP(1)H1
142
0.000000000
α
0.088237355
8
RY*(1)H1
143
0.000000000
α
0.865641046
9
RY*(2)H1
144
0.000000000
α
2.103920299
10
RY*(3)H1
145
0.000000000
α
1.584887082
11
RY*(4)H1
146
0.000000000
α
1.584887082
12
RY*(5)H1
147
0.000000000
α
1.584887082
Quote
THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986