GENERAL INFO

Title: 24-D_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378040
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 1.723215
Cl2 C12 1.730528
O3 C6 1.339734
O3 C11 1.402748
O4 H19 0.969544
O4 C13 1.325017
O5 C13 1.200131
C6 C7 1.398321
C6 C8 1.390131
C7 C9 1.381377
C8 C10 1.387881
C8 H14 1.081421
C9 C12 1.387067
C9 H17 1.081518
C10 C12 1.381562
C10 H18 1.081371
C11 C13 1.506185
C11 H16 1.096281
C11 H15 1.096314

Solvation input

CPCM Dielectric -0.02639372Eh

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 -1454.63466670 Eh
Nuclear Repulsion 937.67487627 Eh
Electronic Energy -2392.30954297 Eh
One Electron Energy -3862.56634900 Eh
Two Electron Energy 1470.25680603 Eh
Potential Energy -2905.77787474 Eh
Kinetic Energy 1451.14320804 Eh
Virial Ratio 2.00240601
Dispersion correction -0.007119689 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.77831 9.88211 -0.89619
y 9.91318 -7.72283 2.19035
z -0.27991 0.31553 0.03562
μ [Debye] 6.01611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.6346667 Eh
Final Single Point Energy -1454.64178639
CPCM Dielectric -0.02639372 Eh
Nuclear Repulsion 937.67487627 Eh
Dispersion correction -0.007119689 Eh

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