GENERAL INFO

Title: captan_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400387
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 1.760840
Cl2 C16 1.766634
Cl3 C16 1.761336
S4 N7 1.682231
S4 C16 1.813585
O5 C12 1.198402
O6 C13 1.199678
N7 C13 1.402396
N7 C12 1.406720
C8 C9 1.533267
C8 C12 1.504009
C8 H17 1.096848
C8 C10 1.526634
C9 C11 1.537520
C9 H18 1.089508
C9 C13 1.504081
C10 C14 1.493327
C10 H20 1.091550
C10 H19 1.094036
C11 C15 1.495323
C11 H21 1.090194
C11 H22 1.096290
C14 C15 1.327701
C14 H23 1.084187
C15 H24 1.083605

Solvation input

CPCM Dielectric -0.02690333Eh

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 -2331.86333177 Eh
Nuclear Repulsion 1699.73189388 Eh
Electronic Energy -4031.59522565 Eh
One Electron Energy -6592.21167223 Eh
Two Electron Energy 2560.61644657 Eh
Potential Energy -4658.83755002 Eh
Kinetic Energy 2326.97421825 Eh
Virial Ratio 2.00210106
Dispersion correction -0.012770760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.53169 -35.68883 1.84286
y 0.38048 -0.80067 -0.42019
z -8.53402 8.95737 0.42335
μ [Debye] 4.92343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.86333177 Eh
Final Single Point Energy -2331.87610253
CPCM Dielectric -0.02690333 Eh
Nuclear Repulsion 1699.73189388 Eh
Dispersion correction -0.012770760 Eh

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