GENERAL INFO

Title: 24-DB_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378000
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 1.725672
Cl2 C15 1.731617
O3 C9 1.337789
O3 C7 1.424753
O4 H25 0.969202
O4 C10 1.329621
O5 C10 1.206687
C6 H17 1.092034
C6 H16 1.092109
C6 C7 1.518277
C6 C8 1.520963
C7 H19 1.093258
C7 H18 1.089025
C8 H20 1.093197
C8 C10 1.502778
C8 H21 1.094072
C9 C11 1.399421
C9 C12 1.392267
C11 C13 1.382016
C12 C14 1.386844
C12 H22 1.081124
C13 H23 1.081326
C13 C15 1.386097
C14 C15 1.382432
C14 H24 1.081220

Solvation input

CPCM Dielectric -0.02264173Eh

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 -1533.27838963 Eh
Nuclear Repulsion 1167.43993142 Eh
Electronic Energy -2700.71832105 Eh
One Electron Energy -4425.92129778 Eh
Two Electron Energy 1725.20297672 Eh
Potential Energy -3062.63069052 Eh
Kinetic Energy 1529.35230088 Eh
Virial Ratio 2.00256716
Dispersion correction -0.011085038 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.19278 -18.36235 0.83044
y -11.14729 10.25086 -0.89643
z 2.98374 -3.42738 -0.44364
μ [Debye] 3.30437

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27838963 Eh
Final Single Point Energy -1533.28947467
CPCM Dielectric -0.02264173 Eh
Nuclear Repulsion 1167.43993142 Eh
Dispersion correction -0.011085038 Eh

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