GENERAL INFO

Title: Endosulfan_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352434
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H6Cl6O3S
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 C13 1.746223
Cl2 C14 1.746221
Cl3 C15 1.760471
Cl4 C15 1.757628
Cl5 C16 1.687137
Cl6 C17 1.687134
S7 O10 1.466957
S7 O9 1.628813
S7 O8 1.628812
O8 C18 1.436112
O9 C19 1.436112
C11 C18 1.518722
C11 C12 1.562650
C11 C13 1.550758
C11 H20 1.091065
C12 H21 1.091065
C12 C19 1.518725
C12 C14 1.550757
C13 C15 1.542562
C13 C16 1.515610
C14 C15 1.542564
C14 C17 1.515605
C16 C17 1.328556
C18 H22 1.089591
C18 H23 1.092044
C19 H25 1.089590
C19 H24 1.092046

Solvation input

CPCM Dielectric -0.01688102Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -3731.72615887 Eh
Nuclear Repulsion 2870.06184654 Eh
Electronic Energy -6601.78800541 Eh
One Electron Energy -10862.66903454 Eh
Two Electron Energy 4260.88102913 Eh
Potential Energy -7456.43135535 Eh
Kinetic Energy 3724.70519649 Eh
Virial Ratio 2.00188497
Dispersion correction -0.021011813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.32370 19.61366 0.28997
y 0.00249 -0.00258 -0.00009
z 4.98463 -4.45405 0.53057
μ [Debye] 1.53687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3731.72615887 Eh
Final Single Point Energy -3731.74717068
CPCM Dielectric -0.01688102 Eh
Nuclear Repulsion 2870.06184654 Eh
Dispersion correction -0.021011813 Eh

Report data Creative Commons License
This HTML file Creative Commons License