GENERAL INFO

Title: Endosulfan_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352433
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 1.746538
Cl2 C14 1.746538
Cl3 C15 1.761991
Cl4 C15 1.760556
Cl5 C16 1.685844
Cl6 C17 1.685840
S7 O10 1.455949
S7 O9 1.631268
S7 O8 1.631277
O8 C18 1.430045
O9 C19 1.430069
C11 C18 1.513626
C11 C12 1.562247
C11 C13 1.551616
C11 H20 1.092133
C12 C19 1.513635
C12 H21 1.092135
C12 C14 1.551629
C13 C15 1.545291
C13 C16 1.515101
C14 C15 1.545271
C14 C17 1.515089
C16 C17 1.327139
C18 H23 1.089774
C18 H22 1.095461
C19 H24 1.089776
C19 H25 1.095454

Solvation input

CPCM Dielectric -0.03214596Eh

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 -3731.72211348 Eh
Nuclear Repulsion 2941.25378411 Eh
Electronic Energy -6672.97589759 Eh
One Electron Energy -11006.54998909 Eh
Two Electron Energy 4333.57409150 Eh
Potential Energy -7456.48416393 Eh
Kinetic Energy 3724.76205046 Eh
Virial Ratio 2.00186859
Dispersion correction -0.021620284 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.01656 17.82349 -0.19307
y -0.00094 -0.00107 -0.00201
z 12.55477 -9.07588 3.47889
μ [Debye] 8.85625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3731.72211348 Eh
Final Single Point Energy -3731.74373376
CPCM Dielectric -0.03214596 Eh
Nuclear Repulsion 2941.25378411 Eh
Dispersion correction -0.021620284 Eh

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