WebMO Job Summary
379097: Cl(-1) chloride, 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
Cl(1-)
Symmetry
OH
Basis
6-31G(d)
RB3LYP Energy
-460.25223333 Hartree
Dipole Moment
0.0000 Debye
Server
batch (390281)
CPU time
13.8 sec
Partial Charges
Atom
Symbol
Charge
1
Cl
-1.000000
Molecular Orbitals
Display Range
-
/ 19
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1G
2
-101.18571 Hartree
2
A1G
2
-9.09721 Hartree
3
T1U
2
-6.85522 Hartree
4
T1U
2
-6.85522 Hartree
5
T1U
2
-6.85522 Hartree
6
A1G
2
-0.43622 Hartree
7
T1U
2
0.01479 Hartree
8
T1U
2
0.01479 Hartree
9
T1U
2
0.01479 Hartree
10
A1G
0
0.64337 Hartree
11
T1U
0
0.73712 Hartree
12
T1U
0
0.73712 Hartree
13
T1U
0
0.73712 Hartree
14
T2G
0
1.22493 Hartree
15
T2G
0
1.22493 Hartree
16
T2G
0
1.22493 Hartree
17
EG
0
1.22493 Hartree
18
EG
0
1.22493 Hartree
19
A1G
0
4.55944 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
Cl
-1.00000
Natural Atomic Orbitals
Display Range
-
/ 19
Orbital
Description
Occupancy
Energy
Actions
1
Cl1 Val(3s)
********** Hartree
2
Cl1 Cor(2s)
********** Hartree
3
Cl1 Cor(1s)
********** Hartree
4
Cl1 Ryd(4s)
********** Hartree
5
Cl1 Ryd(5s)
********** Hartree
6
Cl1 Val(2p)
********** Hartree
7
Cl1 Cor(3p)
********** Hartree
8
Cl1 Ryd(4p)
********** Hartree
9
Cl1 Val(2p)
********** Hartree
10
Cl1 Cor(3p)
********** Hartree
11
Cl1 Ryd(4p)
********** Hartree
12
Cl1 Val(2p)
********** Hartree
13
Cl1 Cor(3p)
********** Hartree
14
Cl1 Ryd(4p)
********** Hartree
15
Cl1 Ryd(3d)
********** Hartree
16
Cl1 Ryd(3d)
********** Hartree
17
Cl1 Ryd(3d)
********** Hartree
18
Cl1 Ryd(3d)
********** Hartree
19
Cl1 Ryd(3d)
********** Hartree
Natural Hybrid Orbitals
Display Range
-
/ 19
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)Cl1 s(100.00%)
********** Hartree
2
CR(2)Cl1 s(100.00%)
********** Hartree
3
CR(3)Cl1 s(0.00%)p1.00(100.00%)
********** Hartree
4
CR(4)Cl1 s(0.00%)p1.00(100.00%)
********** Hartree
5
CR(5)Cl1 s(0.00%)p1.00(100.00%)
********** Hartree
6
LP(1)Cl1 s(100.00%)
********** Hartree
7
LP(2)Cl1 s(0.00%)p1.00(100.00%)
********** Hartree
8
LP(3)Cl1 s(0.00%)p1.00(100.00%)
********** Hartree
9
LP(4)Cl1 s(0.00%)p1.00(100.00%)
********** Hartree
10
RY(1)Cl1 s(100.00%)
********** Hartree
11
RY(2)Cl1 s(99.82%)p0.00(0.00%)d0.00(0.18%)
********** Hartree
12
RY(3)Cl1 s(0.00%)p1.00(100.00%)
********** Hartree
13
RY(4)Cl1 s(0.00%)p1.00(100.00%)
********** Hartree
14
RY(5)Cl1 s(0.00%)p1.00(100.00%)
********** Hartree
15
RY(6)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
16
RY(7)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
17
RY(8)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
18
RY(9)Cl1 s(0.10%)p0.00(0.00%)d99.99(99.90%)
********** Hartree
19
RY(10)Cl1 s(0.08%)p0.00(0.00%)d99.99(99.92%)
********** Hartree
Natural Bond Orbitals
Display Range
-
/ 19
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)Cl1
993
********** Hartree
2
CR(2)Cl1
994
********** Hartree
3
CR(3)Cl1
995
********** Hartree
4
CR(4)Cl1
996
********** Hartree
5
CR(5)Cl1
997
********** Hartree
6
LP(1)Cl1
998
********** Hartree
7
LP(2)Cl1
999
********** Hartree
8
LP(3)Cl1
1000
********** Hartree
9
LP(4)Cl1
1001
********** Hartree
10
RY(1)Cl1
1002
********** Hartree
11
RY(2)Cl1
1003
********** Hartree
12
RY(3)Cl1
1004
********** Hartree
13
RY(4)Cl1
1005
********** Hartree
14
RY(5)Cl1
1006
********** Hartree
15
RY(6)Cl1
1007
********** Hartree
16
RY(7)Cl1
1008
********** Hartree
17
RY(8)Cl1
1009
********** Hartree
18
RY(9)Cl1
1010
********** Hartree
19
RY(10)Cl1
1011
********** Hartree
Quote
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