GENERAL INFO

Title: captan_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400390
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 1.763354
Cl2 C16 1.768715
Cl3 C16 1.758919
S4 N7 1.681912
S4 C16 1.814551
O5 C12 1.198998
O6 C13 1.198642
N7 C13 1.405272
N7 C12 1.405361
C8 H17 1.088979
C8 C9 1.532399
C8 C12 1.503252
C8 C10 1.538684
C9 H18 1.097073
C9 C11 1.526041
C9 C13 1.505467
C10 H20 1.090017
C10 H19 1.096188
C10 C14 1.494350
C11 H22 1.093674
C11 H21 1.091825
C11 C15 1.492630
C14 H23 1.083684
C14 C15 1.327441
C15 H24 1.084166

Solvation input

CPCM Dielectric -0.02674899Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2331.86321687 Eh
Nuclear Repulsion 1727.62705467 Eh
Electronic Energy -4059.49027154 Eh
One Electron Energy -6648.10340020 Eh
Two Electron Energy 2588.61312866 Eh
Potential Energy -4658.83506564 Eh
Kinetic Energy 2326.97184877 Eh
Virial Ratio 2.00210203
Dispersion correction -0.013695678 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.58777 -31.69282 1.89496
y 1.90427 -1.89289 0.01138
z -4.79071 4.28261 -0.50811
μ [Debye] 4.98683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.86321687 Eh
Final Single Point Energy -2331.87691255
CPCM Dielectric -0.02674899 Eh
Nuclear Repulsion 1727.62705467 Eh
Dispersion correction -0.013695678 Eh

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