GENERAL INFO

Title: 24-DB_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378006
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 1.725878
Cl2 C15 1.731818
O3 C9 1.337889
O3 C7 1.422593
O4 H25 0.969425
O4 C10 1.328039
O5 C10 1.207338
C6 H17 1.091624
C6 C8 1.520061
C6 H16 1.091728
C6 C7 1.520016
C7 H18 1.090748
C7 H19 1.093457
C8 C10 1.502893
C8 H21 1.093968
C8 H20 1.094027
C9 C11 1.399433
C9 C12 1.392594
C11 C13 1.381919
C12 C14 1.386948
C12 H22 1.081420
C13 H23 1.081221
C13 C15 1.386064
C14 H24 1.081098
C14 C15 1.382230

Solvation input

CPCM Dielectric -0.02167965Eh

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 -1533.27868081 Eh
Nuclear Repulsion 1160.63128764 Eh
Electronic Energy -2693.90996845 Eh
One Electron Energy -4412.60788267 Eh
Two Electron Energy 1718.69791421 Eh
Potential Energy -3062.63051062 Eh
Kinetic Energy 1529.35182981 Eh
Virial Ratio 2.00256766
Dispersion correction -0.011000333 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.52940 -22.16936 2.36005
y -3.77388 3.40889 -0.36499
z 8.19720 -7.41627 0.78093
μ [Debye] 6.38639

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27868081 Eh
Final Single Point Energy -1533.28968114
CPCM Dielectric -0.02167965 Eh
Nuclear Repulsion 1160.63128764 Eh
Dispersion correction -0.011000333 Eh

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