GENERAL INFO

Title: captan_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400388
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 1.764533
Cl2 C16 1.766827
Cl3 C16 1.758466
S4 N7 1.681800
S4 C16 1.816497
O5 C12 1.198746
O6 C13 1.198656
N7 C13 1.404559
N7 C12 1.406361
C8 H17 1.088180
C8 C9 1.532294
C8 C12 1.503971
C8 C10 1.550809
C9 H18 1.097021
C9 C11 1.516200
C9 C13 1.506422
C10 H19 1.095353
C10 H20 1.091633
C10 C14 1.493034
C11 H21 1.093736
C11 H22 1.091650
C11 C15 1.492708
C14 H23 1.084321
C14 C15 1.327830
C15 H24 1.083570

Solvation input

CPCM Dielectric -0.02719731Eh

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 -2331.86235352 Eh
Nuclear Repulsion 1738.56152997 Eh
Electronic Energy -4070.42388349 Eh
One Electron Energy -6670.17917173 Eh
Two Electron Energy 2599.75528823 Eh
Potential Energy -4658.83509464 Eh
Kinetic Energy 2326.97274112 Eh
Virial Ratio 2.00210128
Dispersion correction -0.014096275 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.60677 -30.63569 1.97108
y 2.30592 -2.42092 -0.11500
z -4.23974 3.74848 -0.49126
μ [Debye] 5.17162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.86235352 Eh
Final Single Point Energy -2331.87644979
CPCM Dielectric -0.02719731 Eh
Nuclear Repulsion 1738.56152997 Eh
Dispersion correction -0.014096275 Eh

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