WebMO Job Summary
254272: HNa, 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
HNa
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-162.852569773 Hartree
Dipole Moment
5.9667 Debye
Server
batch (259619)
CPU time
10.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
147.3700598
4.91573606565
c
147.3700598
4.91573606565
Partial Charges
Atom
Symbol
Charge
1
Na
0.207348
2
H
-0.207348
Molecular Orbitals
Display Range
-
/ 21
Orbital
Symmetry
Occupancy
Energy
Actions
1
-
2
-38.48743 Hartree
2
-
2
-2.22781 Hartree
3
-
2
-1.15993 Hartree
4
-
2
-1.15993 Hartree
5
-
2
-1.15706 Hartree
6
-
2
-0.18580 Hartree
7
-
0
-0.05765 Hartree
8
-
0
-0.00417 Hartree
9
-
0
-0.00417 Hartree
10
-
0
0.05683 Hartree
11
-
0
0.07013 Hartree
12
-
0
0.12586 Hartree
13
-
0
0.12586 Hartree
14
-
0
0.16767 Hartree
15
-
0
0.34311 Hartree
16
-
0
0.34311 Hartree
17
-
0
0.35034 Hartree
18
-
0
0.35034 Hartree
19
-
0
0.46632 Hartree
20
-
0
0.50146 Hartree
21
-
0
1.01588 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
Na
0.54012
2
H
-0.54012
Natural Atomic Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
Na1 Cor(1S)
1.999999973
-38.246193774 Hartree
2
Na1 Cor(2S)
1.999827010
-2.461650847 Hartree
3
Na1 Val(3S)
0.444159325
-0.060525976 Hartree
4
Na1 Ryd(4S)
0.000004444
0.116392701 Hartree
5
Na1 Ryd(5S)
0.000002675
0.445933545 Hartree
6
Na1 Cor(2p)
1.999955029
-1.159896752 Hartree
7
Na1 Val(3p)
0.000006818
-0.002792768 Hartree
8
Na1 Ryd(4p)
0.000000118
0.125576781 Hartree
9
Na1 Cor(2p)
1.999955029
-1.159896752 Hartree
10
Na1 Val(3p)
0.000006818
-0.002792768 Hartree
11
Na1 Ryd(4p)
0.000000118
0.125576781 Hartree
12
Na1 Cor(2p)
1.997868055
-1.154514029 Hartree
13
Na1 Val(3p)
0.016420811
0.050428909 Hartree
14
Na1 Ryd(4p)
0.000004564
0.156481624 Hartree
15
Na1 Ryd(3d)
0.000000000
0.350335132 Hartree
16
Na1 Ryd(3d)
0.000038036
0.341985593 Hartree
17
Na1 Ryd(3d)
0.000038036
0.341985593 Hartree
18
Na1 Ryd(3d)
0.000000000
0.350342483 Hartree
19
Na1 Ryd(3d)
0.001588313
0.477444895 Hartree
20
H2 Val(1S)
1.540061239
-0.148838367 Hartree
21
H2 Ryd(2S)
0.000063590
0.987599558 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
BD(1)Na1(H2) 1s(96.13%)p0.04(3.54%)d0.00(0.33%)
0.462043122
-0.036889435 Hartree
2
BD(1)H2(Na1) 2s(100.00%)
1.540061238
-0.148837294 Hartree
3
CR(1)Na1 s(100.00%)
1.999999973
-38.246193774 Hartree
4
CR(2)Na1 s(100.00%)
1.999827010
-2.461650847 Hartree
5
CR(3)Na1 s(0.00%)p1.00(100.00%)
1.999955029
-1.159896752 Hartree
6
CR(4)Na1 s(0.00%)p1.00(100.00%)
1.999955029
-1.159896752 Hartree
7
CR(5)Na1 s(0.00%)p1.00(100.00%)
1.997868055
-1.154514029 Hartree
8
LP*(1)Na1 s(3.83%)p24.45(93.52%)d0.69(2.65%)
0.000107881
0.064204175 Hartree
9
LP*(2)Na1 s(0.00%)p1.00(15.42%)d5.48(84.58%)
0.000044971
0.281411634 Hartree
10
LP*(3)Na1 s(0.00%)p1.00(15.42%)d5.48(84.58%)
0.000044971
0.281411634 Hartree
11
RY*(1)Na1 s(24.01%)p0.25(6.01%)d2.91(69.98%)
0.000029130
0.378408052 Hartree
12
RY*(2)Na1 s(0.00%)p1.00(84.80%)d0.18(15.20%)
0.000000000
0.056638206 Hartree
13
RY*(3)Na1 s(0.00%)p1.00(99.78%)d0.00(0.22%)
0.000000000
0.126719765 Hartree
14
RY*(4)Na1 s(83.04%)p0.01(0.96%)d0.19(16.00%)
0.000000000
0.160787710 Hartree
15
RY*(5)Na1 s(0.95%)p99.99(95.52%)d3.74(3.53%)
0.000000000
0.140481073 Hartree
16
RY*(6)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
0.350335132 Hartree
17
RY*(7)Na1 s(92.05%)p0.00(0.45%)d0.08(7.50%)
0.000000000
0.479164123 Hartree
18
RY*(8)Na1 s(0.00%)p1.00(84.80%)d0.18(15.20%)
0.000000000
0.056638206 Hartree
19
RY*(9)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
0.350342483 Hartree
20
RY*(10)Na1 s(0.00%)p1.00(99.78%)d0.00(0.22%)
0.000000000
0.126719765 Hartree
21
RY*(1)H2 s(100.00%)
0.000063591
0.987598485 Hartree
Natural Bond Orbitals
Display Range
-
/ 21
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
BD(1)Na1-H2
1
,
2
2.000000000
-0.194233553 Hartree
2
CR(1)Na1
3
1.999999973
-38.246193774 Hartree
3
CR(2)Na1
4
1.999827010
-2.461650847 Hartree
4
CR(3)Na1
5
1.999955029
-1.159896752 Hartree
5
CR(4)Na1
6
1.999955029
-1.159896752 Hartree
6
CR(5)Na1
7
1.997868055
-1.154514029 Hartree
7
LP*(1)Na1
8
0.000107881
0.064204175 Hartree
8
LP*(2)Na1
9
0.000044971
0.281411634 Hartree
9
LP*(3)Na1
10
0.000044971
0.281411634 Hartree
10
RY*(1)Na1
11
0.000029130
0.378408052 Hartree
11
RY*(2)Na1
12
0.000000000
0.056638206 Hartree
12
RY*(3)Na1
13
0.000000000
0.126719765 Hartree
13
RY*(4)Na1
14
0.000000000
0.160787710 Hartree
14
RY*(5)Na1
15
0.000000000
0.140481073 Hartree
15
RY*(6)Na1
16
0.000000000
0.350335132 Hartree
16
RY*(7)Na1
17
0.000000000
0.479164123 Hartree
17
RY*(8)Na1
18
0.000000000
0.056638206 Hartree
18
RY*(9)Na1
19
0.000000000
0.350342483 Hartree
19
RY*(10)Na1
20
0.000000000
0.126719765 Hartree
20
RY*(1)H2
21
0.000063591
0.987598485 Hartree
21
BD*(1)Na1-H2
0.002104360
0.008506824 Hartree
Quote
...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980)