GENERAL INFO

Title: 24-DB_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378017
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 1.725497
Cl2 C15 1.730947
O3 C7 1.426869
O3 C9 1.341947
O4 C10 1.327911
O4 H25 0.968548
O5 C10 1.207220
C6 H16 1.092509
C6 C8 1.522726
C6 H17 1.091801
C6 C7 1.519459
C7 H19 1.090521
C7 H18 1.089747
C8 H20 1.095505
C8 C10 1.502291
C8 H21 1.091712
C9 C12 1.391541
C9 C11 1.398040
C11 C13 1.383070
C12 H22 1.080805
C12 C14 1.385743
C13 C15 1.385339
C13 H23 1.081534
C14 C15 1.382885
C14 H24 1.081378

Solvation input

CPCM Dielectric -0.02136850Eh

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 -1533.27504625 Eh
Nuclear Repulsion 1235.59156150 Eh
Electronic Energy -2768.86660775 Eh
One Electron Energy -4562.32283796 Eh
Two Electron Energy 1793.45623020 Eh
Potential Energy -3062.63270931 Eh
Kinetic Energy 1529.35766306 Eh
Virial Ratio 2.00256146
Dispersion correction -0.013594621 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.25120 -19.35804 0.89316
y 2.44839 -2.58281 -0.13443
z 4.59840 -4.09901 0.49939
μ [Debye] 2.62335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27504625 Eh
Final Single Point Energy -1533.28864087
CPCM Dielectric -0.0213685 Eh
Nuclear Repulsion 1235.5915615 Eh
Dispersion correction -0.013594621 Eh

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