GENERAL INFO

Title: 24-DB_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378010
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 1.725238
Cl2 C15 1.731723
O3 C9 1.334937
O3 C7 1.423372
O4 C10 1.329834
O4 H25 0.969296
O5 C10 1.207019
C6 C8 1.522148
C6 H17 1.092295
C6 H16 1.092087
C6 C7 1.515442
C7 H18 1.096334
C7 H19 1.092325
C8 H21 1.091642
C8 H20 1.096071
C8 C10 1.502032
C9 C11 1.399751
C9 C12 1.391655
C11 C13 1.381191
C12 H22 1.081265
C12 C14 1.387651
C13 H23 1.081378
C13 C15 1.386899
C14 C15 1.381894
C14 H24 1.081234

Solvation input

CPCM Dielectric -0.02321077Eh

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 -1533.27924436 Eh
Nuclear Repulsion 1133.74847738 Eh
Electronic Energy -2667.02772174 Eh
One Electron Energy -4358.76886359 Eh
Two Electron Energy 1691.74114185 Eh
Potential Energy -3062.63153174 Eh
Kinetic Energy 1529.35228738 Eh
Virial Ratio 2.00256773
Dispersion correction -0.009937205 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.17982 -22.40937 1.77045
y -2.92050 2.88116 -0.03934
z 11.21390 -9.69353 1.52036
μ [Debye] 5.93256

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27924436 Eh
Final Single Point Energy -1533.28918156
CPCM Dielectric -0.02321077 Eh
Nuclear Repulsion 1133.74847738 Eh
Dispersion correction -0.009937205 Eh

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