GENERAL INFO

Title: captan_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400399
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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 C16 1.761337
Cl2 C16 1.770399
Cl3 C16 1.761273
S4 N7 1.684190
S4 C16 1.814682
O5 C12 1.197786
O6 C13 1.197762
N7 C13 1.403499
N7 C12 1.403600
C8 C12 1.504993
C8 C9 1.535416
C8 H17 1.093214
C8 C10 1.537300
C9 H18 1.093263
C9 C13 1.504917
C9 C11 1.537310
C10 C14 1.499256
C10 H19 1.095973
C10 H20 1.088908
C11 C15 1.499225
C11 H22 1.095959
C11 H21 1.088905
C14 C15 1.328982
C14 H23 1.082834
C15 H24 1.082831

Solvation input

CPCM Dielectric -0.02258131Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2331.87207109 Eh
Nuclear Repulsion 1690.39657745 Eh
Electronic Energy -4022.26864854 Eh
One Electron Energy -6573.58571446 Eh
Two Electron Energy 2551.31706592 Eh
Potential Energy -4658.83732299 Eh
Kinetic Energy 2326.96525190 Eh
Virial Ratio 2.00210868
Dispersion correction -0.012639564 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.36018 -36.47526 1.88492
y -0.03984 0.04569 0.00585
z -9.51455 9.85573 0.34118
μ [Debye] 4.86897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.87207109 Eh
Final Single Point Energy -2331.88471066
CPCM Dielectric -0.02258131 Eh
Nuclear Repulsion 1690.39657745 Eh
Dispersion correction -0.012639564 Eh

Report data Creative Commons License
This HTML file Creative Commons License