GENERAL INFO

Title: captafol_trans_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400431
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
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 C17 1.769044
Cl2 C17 1.761462
Cl3 C18 1.773453
Cl4 C18 1.760652
S5 N8 1.681883
S5 C17 1.845678
O6 C13 1.198886
O7 C14 1.198951
N8 C14 1.399615
N8 C13 1.399080
C9 C11 1.538694
C9 H19 1.092537
C9 C10 1.535000
C9 C13 1.505000
C10 H20 1.092763
C10 C12 1.538592
C10 C14 1.504898
C11 C15 1.499303
C11 H21 1.095856
C11 H22 1.088635
C12 C16 1.498969
C12 H24 1.095757
C12 H23 1.088674
C15 C16 1.329810
C15 H25 1.083588
C16 H26 1.083579
C17 C18 1.532683
C18 H27 1.089386

Solvation input

CPCM Dielectric -0.02550582Eh

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 -2830.80181863 Eh
Nuclear Repulsion 2149.56225963 Eh
Electronic Energy -4980.36407826 Eh
One Electron Energy -8178.11895722 Eh
Two Electron Energy 3197.75487897 Eh
Potential Energy -5655.86491146 Eh
Kinetic Energy 2825.06309283 Eh
Virial Ratio 2.00203136
Dispersion correction -0.014945917 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -44.96375 43.09415 -1.86960
y 5.45489 -4.91271 0.54219
z 0.34094 -1.04757 -0.70663
μ [Debye] 5.26385

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80181863 Eh
Final Single Point Energy -2830.81676455
CPCM Dielectric -0.02550582 Eh
Nuclear Repulsion 2149.56225963 Eh
Dispersion correction -0.014945917 Eh

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