GENERAL INFO

Title: 24-D_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244796
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C7 1.724830
Cl2 C12 1.731160
O3 C11 1.400510
O3 C6 1.343248
O4 C13 1.323080
O4 H19 0.970003
O5 C13 1.201016
C6 C7 1.397240
C6 C8 1.389894
C7 C9 1.382019
C8 C10 1.386944
C8 H14 1.081335
C9 C12 1.386052
C9 H17 1.081162
C10 C12 1.382168
C10 H18 1.080983
C11 C13 1.513292
C11 H15 1.095188
C11 H16 1.092164

Solvation input

CPCM Dielectric -0.02547703Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1454.63533171 Eh
Nuclear Repulsion 957.99180353 Eh
Electronic Energy -2412.62713524 Eh
One Electron Energy -3903.43903708 Eh
Two Electron Energy 1490.81190184 Eh
Potential Energy -2905.77476679 Eh
Kinetic Energy 1451.13943507 Eh
Virial Ratio 2.00240907
Dispersion correction -0.007813225 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.05137 10.46054 -1.59083
y 5.91164 -4.93334 0.97830
z -5.75971 4.31662 -1.44308
μ [Debye] 5.99901

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.63533171 Eh
CPCM Dielectric -0.02547703 Eh
Nuclear Repulsion 957.99180353 Eh
Dispersion correction -0.007813225 Eh

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