GENERAL INFO

Title: 245-T_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377967
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H5Cl3O3
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 C8 1.720920
Cl2 C10 1.719088
Cl3 C12 1.719928
O4 C7 1.335781
O4 C13 1.405959
O5 C14 1.315613
O5 H19 0.970405
O6 C14 1.205032
C7 C9 1.388176
C7 C8 1.399275
C8 C11 1.378369
C9 H15 1.081046
C9 C10 1.388350
C10 C12 1.385715
C11 C12 1.388041
C11 H16 1.081221
C13 C14 1.507034
C13 H18 1.095354
C13 H17 1.096315

Solvation input

CPCM Dielectric -0.02343502Eh

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 -1914.24132869 Eh
Nuclear Repulsion 1168.10764253 Eh
Electronic Energy -3082.34897122 Eh
One Electron Energy -4956.85293924 Eh
Two Electron Energy 1874.50396802 Eh
Potential Energy -3824.35989608 Eh
Kinetic Energy 1910.11856739 Eh
Virial Ratio 2.00215838
Dispersion correction -0.007852630 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.30318 -14.68844 0.61474
y -4.17264 4.28643 0.11378
z 1.11725 -0.98867 0.12858
μ [Debye] 1.62233

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1914.24132869 Eh
Final Single Point Energy -1914.24918132
CPCM Dielectric -0.02343502 Eh
Nuclear Repulsion 1168.10764253 Eh
Dispersion correction -0.007852630 Eh

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