GENERAL INFO

Title: 24-DB_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378014
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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 C11 1.725389
Cl2 C15 1.731698
O3 C9 1.334380
O3 C7 1.421527
O4 C10 1.329793
O4 H25 0.969195
O5 C10 1.206335
C6 C8 1.520054
C6 H17 1.092037
C6 C7 1.512038
C6 H16 1.092070
C7 H18 1.096012
C7 H19 1.094725
C8 C10 1.500803
C8 H21 1.094006
C8 H20 1.094617
C9 C12 1.391351
C9 C11 1.399625
C11 C13 1.381047
C12 H22 1.081355
C12 C14 1.387873
C13 H23 1.081340
C13 C15 1.387073
C14 H24 1.081250
C14 C15 1.381957

Solvation input

CPCM Dielectric -0.02383898Eh

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 -1533.28104072 Eh
Nuclear Repulsion 1140.71689767 Eh
Electronic Energy -2673.99793839 Eh
One Electron Energy -4372.39435922 Eh
Two Electron Energy 1698.39642083 Eh
Potential Energy -3062.63788072 Eh
Kinetic Energy 1529.35684000 Eh
Virial Ratio 2.00256592
Dispersion correction -0.010139023 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.28766 -19.94292 0.34474
y -11.23440 10.08579 -1.14861
z 4.10562 -3.29761 0.80801
μ [Debye] 3.67554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.28104072 Eh
Final Single Point Energy -1533.29117974
CPCM Dielectric -0.02383898 Eh
Nuclear Repulsion 1140.71689767 Eh
Dispersion correction -0.010139023 Eh

Report data Creative Commons License
This HTML file Creative Commons License