GENERAL INFO

Title: captan_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400395
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 1.761495
Cl2 C16 1.767370
Cl3 C16 1.762383
S4 N7 1.681736
S4 C16 1.813944
O5 C12 1.196308
O6 C13 1.197446
N7 C13 1.403679
N7 C12 1.407785
C8 C9 1.533378
C8 C12 1.505997
C8 H17 1.097035
C8 C10 1.527018
C9 C11 1.537373
C9 H18 1.089902
C9 C13 1.505757
C10 C14 1.493499
C10 H20 1.092098
C10 H19 1.094304
C11 C15 1.495470
C11 H21 1.090534
C11 H22 1.096567
C14 C15 1.327597
C14 H23 1.084539
C15 H24 1.084005

Solvation input

CPCM Dielectric -0.02211277Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2331.87152723 Eh
Nuclear Repulsion 1699.21835380 Eh
Electronic Energy -4031.08988102 Eh
One Electron Energy -6591.19303450 Eh
Two Electron Energy 2560.10315347 Eh
Potential Energy -4658.84301576 Eh
Kinetic Energy 2326.97148853 Eh
Virial Ratio 2.00210576
Dispersion correction -0.012765998 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.56287 -35.78554 1.77733
y 0.36644 -0.75840 -0.39195
z -8.53098 8.90801 0.37703
μ [Debye] 4.72439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.87152723 Eh
Final Single Point Energy -2331.88429322
CPCM Dielectric -0.02211277 Eh
Nuclear Repulsion 1699.2183538 Eh
Dispersion correction -0.012765998 Eh

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