GENERAL INFO

Title: 245-T_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377966
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 1.720225
Cl2 C10 1.718951
Cl3 C12 1.719923
O4 C7 1.335981
O4 C13 1.404193
O5 H19 0.969628
O5 C14 1.324539
O6 C14 1.199938
C7 C9 1.388104
C7 C8 1.398936
C8 C11 1.378654
C9 H15 1.081153
C9 C10 1.388205
C10 C12 1.385429
C11 C12 1.387965
C11 H16 1.081508
C13 C14 1.506230
C13 H18 1.096140
C13 H17 1.096086

Solvation input

CPCM Dielectric -0.02537287Eh

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 -1914.24229990 Eh
Nuclear Repulsion 1166.23280102 Eh
Electronic Energy -3080.47510092 Eh
One Electron Energy -4953.42613238 Eh
Two Electron Energy 1872.95103147 Eh
Potential Energy -3824.36310653 Eh
Kinetic Energy 1910.12080663 Eh
Virial Ratio 2.00215771
Dispersion correction -0.007778294 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.67953 -14.79963 0.87990
y -5.82927 4.18157 -1.64770
z 0.62342 -0.73828 -0.11487
μ [Debye] 4.75686

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1914.2422999 Eh
Final Single Point Energy -1914.25007819
CPCM Dielectric -0.02537287 Eh
Nuclear Repulsion 1166.23280102 Eh
Dispersion correction -0.007778294 Eh

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