GENERAL INFO

Title: captan_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400389
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 1.762937
Cl2 C16 1.767576
Cl3 C16 1.759407
S4 N7 1.682616
S4 C16 1.813752
O5 C12 1.199330
O6 C13 1.199120
N7 C13 1.403194
N7 C12 1.403214
C8 H17 1.089515
C8 C9 1.532451
C8 C12 1.502482
C8 C10 1.536288
C9 C11 1.533556
C9 H18 1.096250
C9 C13 1.504778
C10 H20 1.090049
C10 H19 1.096684
C10 C14 1.495466
C11 C15 1.494689
C11 H21 1.090322
C11 H22 1.094153
C14 C15 1.327721
C14 H23 1.083457
C15 H24 1.083920

Solvation input

CPCM Dielectric -0.02687592Eh

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 -2331.86301928 Eh
Nuclear Repulsion 1723.61365827 Eh
Electronic Energy -4055.47667755 Eh
One Electron Energy -6640.00868765 Eh
Two Electron Energy 2584.53201009 Eh
Potential Energy -4658.83884046 Eh
Kinetic Energy 2326.97582118 Eh
Virial Ratio 2.00210024
Dispersion correction -0.013566168 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.90043 -32.04826 1.85217
y 1.70148 -1.65235 0.04913
z -5.12558 4.56462 -0.56096
μ [Debye] 4.92061

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.86301928 Eh
Final Single Point Energy -2331.87658545
CPCM Dielectric -0.02687592 Eh
Nuclear Repulsion 1723.61365827 Eh
Dispersion correction -0.013566168 Eh

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