GENERAL INFO

Title: Chlordane_cis_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352442
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H6Cl8
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 1.742724
Cl2 C12 1.745021
Cl3 C13 1.777192
Cl4 C13 1.747466
Cl5 C14 1.781007
Cl6 C16 1.778270
Cl7 C17 1.687586
Cl8 C18 1.687009
C9 H19 1.090164
C9 C14 1.542056
C9 C10 1.564320
C9 C11 1.555227
C10 C15 1.528918
C10 H20 1.090871
C10 C12 1.547655
C11 C13 1.551139
C11 C17 1.528043
C12 C13 1.542117
C12 C18 1.519681
C14 H21 1.087165
C14 C16 1.535098
C15 H22 1.086579
C15 H23 1.088253
C15 C16 1.520565
C16 H24 1.092482
C17 C18 1.327548

Solvation input

CPCM Dielectric -0.01705378Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4066.37480892 Eh
Nuclear Repulsion 2814.85377156 Eh
Electronic Energy -6881.22858048 Eh
One Electron Energy -11217.07032918 Eh
Two Electron Energy 4335.84174870 Eh
Potential Energy -8125.88748079 Eh
Kinetic Energy 4059.51267187 Eh
Virial Ratio 2.00169038
Dispersion correction -0.019972160 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.72589 10.04129 0.31540
y 5.30600 -4.83230 0.47370
z -11.02773 8.95046 -2.07728
μ [Debye] 5.47458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4066.37480892 Eh
Final Single Point Energy -4066.39478108
CPCM Dielectric -0.01705378 Eh
Nuclear Repulsion 2814.85377156 Eh
Dispersion correction -0.019972160 Eh

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