GENERAL INFO

Title: Chlordane_cis_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352443
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 1.738338
Cl2 C12 1.741490
Cl3 C13 1.771612
Cl4 C13 1.746068
Cl5 C14 1.770876
Cl6 C16 1.768862
Cl7 C17 1.686196
Cl8 C18 1.685894
C9 H19 1.091441
C9 C14 1.543889
C9 C10 1.563643
C9 C11 1.556563
C10 C15 1.528646
C10 H20 1.092177
C10 C12 1.548054
C11 C13 1.551837
C11 C17 1.528300
C12 C13 1.542883
C12 C18 1.519934
C14 H21 1.088223
C14 C16 1.537788
C15 H22 1.086153
C15 H23 1.088437
C15 C16 1.521391
C16 H24 1.093947
C17 C18 1.327927

Total SCF energy

Value Units
Total Energy -4066.35170230 Eh
Nuclear Repulsion 2816.75932636 Eh
Electronic Energy -6883.11102866 Eh
One Electron Energy -11221.15681760 Eh
Two Electron Energy 4338.04578894 Eh
Potential Energy -8125.90719496 Eh
Kinetic Energy 4059.55549266 Eh
Virial Ratio 2.00167413
Dispersion correction -0.019982337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.67696 9.94652 0.26956
y 5.26443 -4.97170 0.29274
z -10.94698 9.70512 -1.24186
μ [Debye] 3.31465

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4066.3517023 Eh
Final Single Point Energy -4066.37168464
Nuclear Repulsion 2816.75932636 Eh
Dispersion correction -0.019982337 Eh

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