GENERAL INFO

Title: captan_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400397
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 1.763043
Cl2 C16 1.768827
Cl3 C16 1.760269
S4 N7 1.682771
S4 C16 1.813253
O5 C12 1.197185
O6 C13 1.197089
N7 C13 1.403986
N7 C12 1.404267
C8 H17 1.089956
C8 C9 1.532646
C8 C12 1.504455
C8 C10 1.536149
C9 C11 1.533299
C9 H18 1.096480
C9 C13 1.506613
C10 H20 1.090641
C10 H19 1.096691
C10 C14 1.495455
C11 C15 1.494578
C11 H21 1.090934
C11 H22 1.094433
C14 C15 1.327613
C14 H23 1.083801
C15 H24 1.084263

Solvation input

CPCM Dielectric -0.02214542Eh

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 -2331.87128787 Eh
Nuclear Repulsion 1719.74833396 Eh
Electronic Energy -4051.61962182 Eh
One Electron Energy -6632.29019192 Eh
Two Electron Energy 2580.67057009 Eh
Potential Energy -4658.84410077 Eh
Kinetic Energy 2326.97281291 Eh
Virial Ratio 2.00210508
Dispersion correction -0.013436538 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.26160 -32.47034 1.79125
y 1.66443 -1.61502 0.04942
z -5.25777 4.74808 -0.50969
μ [Debye] 4.73540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.87128787 Eh
Final Single Point Energy -2331.88472441
CPCM Dielectric -0.02214542 Eh
Nuclear Repulsion 1719.74833396 Eh
Dispersion correction -0.013436538 Eh

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