GENERAL INFO

Title: captan_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400396
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 1.764721
Cl2 C16 1.768159
Cl3 C16 1.759085
S4 N7 1.681741
S4 C16 1.815221
O5 C12 1.196891
O6 C13 1.196672
N7 C13 1.405893
N7 C12 1.407255
C8 H17 1.088578
C8 C9 1.532510
C8 C12 1.505960
C8 C10 1.550165
C9 H18 1.097206
C9 C11 1.516654
C9 C13 1.508262
C10 H19 1.095165
C10 H20 1.091961
C10 C14 1.493208
C11 H21 1.094099
C11 H22 1.091968
C11 C15 1.492770
C14 H23 1.084659
C14 C15 1.327755
C15 H24 1.083982

Solvation input

CPCM Dielectric -0.02236318Eh

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 -2331.87053239 Eh
Nuclear Repulsion 1733.62808029 Eh
Electronic Energy -4065.49861267 Eh
One Electron Energy -6660.28148946 Eh
Two Electron Energy 2594.78287678 Eh
Potential Energy -4658.83840188 Eh
Kinetic Energy 2326.96786949 Eh
Virial Ratio 2.00210689
Dispersion correction -0.013913367 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.02433 -31.12900 1.89533
y 2.25256 -2.34563 -0.09306
z -4.43256 3.97890 -0.45366
μ [Debye] 4.95928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.87053239 Eh
Final Single Point Energy -2331.88444575
CPCM Dielectric -0.02236318 Eh
Nuclear Repulsion 1733.62808029 Eh
Dispersion correction -0.013913367 Eh

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