GENERAL INFO

Title: Chlordane_trans_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352440
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 1.739721
Cl2 C12 1.741564
Cl3 C13 1.759134
Cl4 C13 1.764449
Cl5 C14 1.779803
Cl6 C16 1.775702
Cl7 C17 1.684952
Cl8 C18 1.685625
C9 H19 1.090502
C9 C14 1.530710
C9 C11 1.548762
C9 C10 1.561311
C10 C12 1.549864
C10 H20 1.090697
C10 C15 1.534063
C11 C13 1.545618
C11 C17 1.521738
C12 C18 1.521708
C12 C13 1.543857
C14 C16 1.524796
C14 H21 1.085971
C15 C16 1.525525
C15 H22 1.088609
C15 H23 1.086448
C16 H24 1.091972
C17 C18 1.328825

Total SCF energy

Value Units
Total Energy -4066.37014828 Eh
Nuclear Repulsion 2789.40964844 Eh
Electronic Energy -6855.77979672 Eh
One Electron Energy -11165.79209689 Eh
Two Electron Energy 4310.01230018 Eh
Potential Energy -8125.90408904 Eh
Kinetic Energy 4059.53394077 Eh
Virial Ratio 2.00168399
Dispersion correction -0.020108432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.93618 -10.36606 -0.42988
y 4.40526 -4.09714 0.30812
z -8.74433 7.95772 -0.78661
μ [Debye] 2.40934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4066.37014828 Eh
Final Single Point Energy -4066.39025671
Nuclear Repulsion 2789.40964844 Eh
Dispersion correction -0.020108432 Eh

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