GENERAL INFO

Title: captan_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400392
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 1.759978
Cl2 C16 1.768069
Cl3 C16 1.759971
S4 C16 1.813172
S4 N7 1.685379
O5 C12 1.200367
O6 C13 1.200361
N7 C12 1.401162
N7 C13 1.401173
C8 C9 1.534067
C8 H17 1.091609
C8 C10 1.539905
C8 C12 1.503037
C9 C11 1.539887
C9 H18 1.091590
C9 C13 1.503020
C10 C14 1.498642
C10 H20 1.088071
C10 H19 1.095606
C11 H21 1.088071
C11 C15 1.498648
C11 H22 1.095600
C14 C15 1.329698
C14 H23 1.083326
C15 H24 1.083326

Solvation input

CPCM Dielectric -0.02711091Eh

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 -2331.86385201 Eh
Nuclear Repulsion 1718.44851799 Eh
Electronic Energy -4050.31237000 Eh
One Electron Energy -6629.61895255 Eh
Two Electron Energy 2579.30658255 Eh
Potential Energy -4658.83812975 Eh
Kinetic Energy 2326.97427775 Eh
Virial Ratio 2.00210126
Dispersion correction -0.013453572 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.10573 -32.30012 1.80560
y -0.02648 0.02520 -0.00129
z -5.99720 5.23417 -0.76303
μ [Debye] 4.98245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.86385201 Eh
Final Single Point Energy -2331.87730558
CPCM Dielectric -0.02711091 Eh
Nuclear Repulsion 1718.44851799 Eh
Dispersion correction -0.013453572 Eh

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