GENERAL INFO

Title: 24-DB_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378019
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 1.725688
Cl2 C15 1.731757
O3 C9 1.337467
O3 C7 1.426710
O4 H25 0.969478
O4 C10 1.328067
O5 C10 1.207413
C6 H16 1.092237
C6 C7 1.517897
C6 C8 1.521035
C6 H17 1.091970
C7 H18 1.090041
C7 H19 1.090175
C8 H20 1.095115
C8 H21 1.092744
C8 C10 1.501782
C9 C12 1.392338
C9 C11 1.400284
C11 C13 1.382221
C12 C14 1.386424
C12 H22 1.080220
C13 C15 1.385733
C13 H23 1.081282
C14 H24 1.081071
C14 C15 1.382218

Solvation input

CPCM Dielectric -0.02160573Eh

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 -1533.27598155 Eh
Nuclear Repulsion 1211.04505747 Eh
Electronic Energy -2744.32103902 Eh
One Electron Energy -4513.13603665 Eh
Two Electron Energy 1768.81499763 Eh
Potential Energy -3062.63156493 Eh
Kinetic Energy 1529.35558338 Eh
Virial Ratio 2.00256343
Dispersion correction -0.012660093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.17528 -20.12738 1.04790
y 0.47965 -0.85904 -0.37939
z 6.10653 -5.46483 0.64170
μ [Debye] 3.26876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27598155 Eh
Final Single Point Energy -1533.28864164
CPCM Dielectric -0.02160573 Eh
Nuclear Repulsion 1211.04505747 Eh
Dispersion correction -0.012660093 Eh

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