GENERAL INFO

Title: 24-D_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244795
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 1.723732
Cl2 C12 1.730793
O3 C11 1.404196
O3 C6 1.339096
O4 C13 1.315944
O4 H19 0.970265
O5 C13 1.205364
C6 C7 1.398556
C6 C8 1.389964
C7 C9 1.381072
C8 C10 1.388091
C8 H14 1.081489
C9 C12 1.387084
C9 H17 1.081363
C10 C12 1.381641
C10 H18 1.081172
C11 C13 1.506809
C11 H16 1.096868
C11 H15 1.095345

Solvation input

CPCM Dielectric -0.02416053Eh

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 -1454.63363317 Eh
Nuclear Repulsion 939.90613320 Eh
Electronic Energy -2394.53976637 Eh
One Electron Energy -3866.70842646 Eh
Two Electron Energy 1472.16866009 Eh
Potential Energy -2905.77777377 Eh
Kinetic Energy 1451.14414060 Eh
Virial Ratio 2.00240465
Dispersion correction -0.007202154 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.33855 10.00538 -0.33317
y 7.66861 -7.17593 0.49268
z 1.08420 -1.11161 -0.02741
μ [Debye] 1.51336

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.63363317 Eh
CPCM Dielectric -0.02416053 Eh
Nuclear Repulsion 939.9061332 Eh
Dispersion correction -0.007202154 Eh

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