GENERAL INFO

Title: Chlordane_trans_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352439
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 1.744028
Cl2 C12 1.744370
Cl3 C13 1.759328
Cl4 C13 1.769406
Cl5 C14 1.787497
Cl6 C16 1.784412
Cl7 C17 1.686088
Cl8 C18 1.686154
C9 H19 1.089951
C9 C14 1.529916
C9 C11 1.547867
C9 C10 1.561776
C10 C12 1.549637
C10 H20 1.089471
C10 C15 1.533831
C11 C13 1.545458
C11 C17 1.521646
C12 C13 1.543754
C12 C18 1.521701
C14 C16 1.523111
C14 H21 1.085872
C15 C16 1.524614
C15 H22 1.088180
C15 H23 1.086895
C16 H24 1.090848
C17 C18 1.328369

Solvation input

CPCM Dielectric -0.01333691Eh

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 -4066.39115484 Eh
Nuclear Repulsion 2787.05200047 Eh
Electronic Energy -6853.44315531 Eh
One Electron Energy -11160.67430546 Eh
Two Electron Energy 4307.23115015 Eh
Potential Energy -8125.88313092 Eh
Kinetic Energy 4059.49197609 Eh
Virial Ratio 2.00169952
Dispersion correction -0.020098409 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.98523 -10.44431 -0.45907
y 4.44585 -3.98741 0.45843
z -8.79630 7.44278 -1.35352
μ [Debye] 3.81518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4066.39115484 Eh
Final Single Point Energy -4066.41125325
CPCM Dielectric -0.01333691 Eh
Nuclear Repulsion 2787.05200047 Eh
Dispersion correction -0.020098409 Eh

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