WebMO Job Summary
402543: CH3(+1) methyl cation, Natural Bond Orbitals 6.0/NRT - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry
CH
3
(1+)
Symmetry
C3H
Basis
6-31G(d)
RB3LYP Energy
-39.4803876135 Hartree
Dipole Moment
0.0000 Debye
Server
batch (413712)
CPU time
1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
278.9059743
9.30330189627
b
278.9059743
9.30330189627
c
139.4529872
4.65165094980
Partial Charges
Atom
Symbol
Charge
1
C
-0.061322
2
H
0.353774
3
H
0.353774
4
H
0.353774
Molecular Orbitals
Display Range
-
/ 21
Orbital
Symmetry
Occupancy
Energy
Actions
1
A'
2
-10.65287 Hartree
2
A'
2
-1.04927 Hartree
3
E'
2
-0.78820 Hartree
4
E'
2
-0.78820 Hartree
5
A"
0
-0.48534 Hartree
6
A'
0
-0.17516 Hartree
7
E'
0
-0.12122 Hartree
8
E'
0
-0.12122 Hartree
9
E'
0
0.22026 Hartree
10
E'
0
0.22026 Hartree
11
A"
0
0.22035 Hartree
12
A'
0
0.35377 Hartree
13
E'
0
0.56275 Hartree
14
E'
0
0.56275 Hartree
15
A'
0
0.62766 Hartree
16
E"
0
1.26410 Hartree
17
E"
0
1.26410 Hartree
18
A'
0
1.63448 Hartree
19
E'
0
1.78169 Hartree
20
E'
0
1.78169 Hartree
21
A'
0
3.65889 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
C
0.23630
2
H
0.25457
3
H
0.25457
4
H
0.25457
Natural Atomic Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
C1 Cor(1s)
1.999996467
-10.652849545 Hartree
2
C1 Val(2s)
1.340286514
-0.684831406 Hartree
3
C1 Ryd(3s)
0.000001451
1.085193520 Hartree
4
C1 Ryd(4s)
0.000000000
3.089366378 Hartree
5
C1 Val(2p)
1.209177934
-0.419296040 Hartree
6
C1 Ryd(3p)
0.000000000
0.250015232 Hartree
7
C1 Val(2p)
1.209177934
-0.419296040 Hartree
8
C1 Ryd(3p)
0.000000000
0.250015232 Hartree
9
C1 Val(2p)
0.000000000
-0.475996339 Hartree
10
C1 Ryd(3p)
0.000000000
0.211005766 Hartree
11
C1 Ryd(3d)
0.001957480
1.696504678 Hartree
12
C1 Ryd(3d)
0.000000000
1.264100955 Hartree
13
C1 Ryd(3d)
0.000000000
1.264100955 Hartree
14
C1 Ryd(3d)
0.001957480
1.696504678 Hartree
15
C1 Ryd(3d)
0.001147213
1.578373926 Hartree
16
H2 Val(1s)
0.745426530
-0.239969050 Hartree
17
H2 Ryd(2s)
0.000005979
0.319416627 Hartree
18
H3 Val(1s)
0.745426530
-0.239969050 Hartree
19
H3 Ryd(2s)
0.000005979
0.319416627 Hartree
20
H4 Val(1s)
0.745426530
-0.239969050 Hartree
21
H4 Ryd(2s)
0.000005979
0.319416627 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)C1 s(100.00%)
1.999996467
-10.652849545 Hartree
2
BD(1)C1(H2) 1s(33.30%)p2.00(66.56%)d0.00(0.14%)
1.254568124
-0.501395980 Hartree
3
BD(1)H2(C1) 2s(100.00%)
0.745426491
-0.239847176 Hartree
4
BD(1)C1(H3) 1s(33.30%)p2.00(66.56%)d0.00(0.14%)
1.254568124
-0.501395980 Hartree
5
BD(1)H3(C1) 3s(100.00%)
0.745426491
-0.239847176 Hartree
6
BD(1)C1(H4) 1s(33.30%)p2.00(66.56%)d0.00(0.14%)
1.254568124
-0.501395980 Hartree
7
BD(1)H4(C1) 4s(100.00%)
0.745426491
-0.239847176 Hartree
8
RY(1)C1 s(88.86%)p0.00(0.00%)d0.13(11.14%)
0.000000000
-0.475996339 Hartree
9
RY(2)C1 s(97.03%)p0.00(0.00%)d0.03(2.97%)
0.000001633
1.055772651 Hartree
10
RY(3)C1 s(0.00%)p1.00(100.00%)
0.000000000
3.162678536 Hartree
11
RY(4)C1 s(0.00%)p1.00(100.00%)
0.000000000
0.250015232 Hartree
12
RY(5)C1 s(0.00%)p1.00(100.00%)
0.000000000
0.250015232 Hartree
13
RY(6)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%)
0.000000000
0.211005766 Hartree
14
RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.688348094 Hartree
15
RY(8)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.264100955 Hartree
16
RY(9)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%)
0.000000000
1.264100955 Hartree
17
RY(10)C1 s(14.19%)p0.00(0.00%)d6.05(85.81%)
0.000000000
1.688348094 Hartree
18
RY(1)H2 s(100.00%)
0.000000000
1.531560261 Hartree
19
RY(1)H3 s(100.00%)
0.000006018
0.319294753 Hartree
20
RY(1)H4 s(100.00%)
0.000006018
0.319294753 Hartree
21
0.000006018
0.319294753 Hartree
Natural Bond Orbitals
Display Range
-
/ 21
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)C1
1
1.999996467
-10.652849545 Hartree
2
BD(1)C1-H2
2
,
3
1.997949285
-0.874174572 Hartree
3
BD(1)C1-H3
4
,
5
1.997949285
-0.874174572 Hartree
4
BD(1)C1-H4
6
,
7
1.997949285
-0.874174572 Hartree
5
LV(1)C1
6
,
7
0.000000000
-0.475996339 Hartree
6
BD*(1)C1-H2
0.002045330
0.132931416 Hartree
7
BD*(1)C1-H3
0.002045330
0.132931416 Hartree
8
BD*(1)C1-H4
0.002045330
0.132931416 Hartree
9
RY(1)C1
8
0.000001633
1.055772651 Hartree
10
RY(2)C1
9
0.000000000
3.162678536 Hartree
11
RY(3)C1
10
0.000000000
0.250015232 Hartree
12
RY(4)C1
11
0.000000000
0.250015232 Hartree
13
RY(5)C1
12
0.000000000
0.211005766 Hartree
14
RY(6)C1
13
0.000000000
1.688348094 Hartree
15
RY(7)C1
14
0.000000000
1.264100955 Hartree
16
RY(8)C1
15
0.000000000
1.264100955 Hartree
17
RY(9)C1
16
0.000000000
1.688348094 Hartree
18
RY(10)C1
17
0.000000000
1.531560261 Hartree
19
RY(1)H2
18
0.000006018
0.319294753 Hartree
20
RY(1)H3
19
0.000006018
0.319294753 Hartree
21
RY(1)H4
20
0.000006018
0.319294753 Hartree
Quote
THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929