GENERAL INFO

Title: 24-DB_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378015
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 1.725689
Cl2 C15 1.731626
O3 C7 1.428815
O3 C9 1.343593
O4 C10 1.327320
O4 H25 0.969266
O5 C10 1.207226
C6 C8 1.522823
C6 H16 1.091601
C6 H17 1.092202
C6 C7 1.519417
C7 H18 1.089830
C7 H19 1.089913
C8 H21 1.095640
C8 C10 1.501875
C8 H20 1.090890
C9 C12 1.392099
C9 C11 1.397423
C11 C13 1.383311
C12 C14 1.385115
C12 H22 1.080897
C13 C15 1.384760
C13 H23 1.081208
C14 C15 1.383353
C14 H24 1.081121

Solvation input

CPCM Dielectric -0.02119744Eh

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 -1533.27435945 Eh
Nuclear Repulsion 1249.03614243 Eh
Electronic Energy -2782.31050188 Eh
One Electron Energy -4589.25450100 Eh
Two Electron Energy 1806.94399913 Eh
Potential Energy -3062.63522170 Eh
Kinetic Energy 1529.36086225 Eh
Virial Ratio 2.00255891
Dispersion correction -0.014132339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.17928 -17.36296 0.81632
y -9.25279 8.94604 -0.30675
z 1.92618 -1.58218 0.34400
μ [Debye] 2.38281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27435945 Eh
Final Single Point Energy -1533.28849179
CPCM Dielectric -0.02119744 Eh
Nuclear Repulsion 1249.03614243 Eh
Dispersion correction -0.014132339 Eh

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