WebMO Job Summary
33227: H, 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) Geom=Connectivity
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 (33743)
CPU time
1.5 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(3S)
-0.000000000
-
2.002051646
3
H1 Ryd(2S)
0.000000000
-
0.387542023
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
2.002051646
3
RY*(2)H1 s(100.00%)
0.000000000
α
0.387542023
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
2.456125958
9
RY*(2)H1 s(100.00%)
0.000000000
α
0.513435387
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
1
1.000000000
α
-0.321700618
2
RY*(1)H1
2
-0.000000000
α
2.002051646
3
RY*(2)H1
3
0.000000000
α
0.387542023
4
RY*(3)H1
4
0.000000000
α
1.253193688
5
RY*(4)H1
5
0.000000000
α
1.253193688
6
RY*(5)H1
6
0.000000000
α
1.253193688
7
LP(1)H1
7
0.000000000
α
0.088237355
8
RY*(1)H1
8
0.000000000
α
2.456125958
9
RY*(2)H1
9
0.000000000
α
0.513435387
10
RY*(3)H1
10
0.000000000
α
1.584887082
11
RY*(4)H1
11
0.000000000
α
1.584887082
12
RY*(5)H1
12
0.000000000
α
1.584887082
Quote
ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984