GENERAL INFO

Title: Chlordane_cis_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352441
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 1.742677
Cl2 C12 1.744744
Cl3 C13 1.777396
Cl4 C13 1.747222
Cl5 C14 1.781978
Cl6 C16 1.778662
Cl7 C17 1.687071
Cl8 C18 1.686438
C9 H19 1.089866
C9 C14 1.541378
C9 C10 1.564226
C9 C11 1.554712
C10 C15 1.528643
C10 H20 1.090537
C10 C12 1.547076
C11 C13 1.550584
C11 C17 1.527720
C12 C13 1.541575
C12 C18 1.519225
C14 H21 1.086703
C14 C16 1.534567
C15 H22 1.086502
C15 H23 1.087854
C15 C16 1.520199
C16 H24 1.092015
C17 C18 1.327326

Solvation input

CPCM Dielectric -0.02015734Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4066.36089772 Eh
Nuclear Repulsion 2815.91376643 Eh
Electronic Energy -6882.27466416 Eh
One Electron Energy -11219.15056790 Eh
Two Electron Energy 4336.87590375 Eh
Potential Energy -8125.88859051 Eh
Kinetic Energy 4059.52769279 Eh
Virial Ratio 2.00168325
Dispersion correction -0.019970354 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.72214 10.04564 0.32350
y 5.30976 -4.80968 0.50008
z -11.04773 8.83755 -2.21018
μ [Debye] 5.81824

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4066.36089772 Eh
Final Single Point Energy -4066.38086808
CPCM Dielectric -0.02015734 Eh
Nuclear Repulsion 2815.91376643 Eh
Dispersion correction -0.019970354 Eh

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