GENERAL INFO

Title: captafol_cis_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400460
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 1.756045
Cl2 C17 1.769083
Cl3 C18 1.761519
Cl4 C18 1.772154
S5 C17 1.855338
S5 N8 1.676615
O6 C13 1.198977
O7 C14 1.198932
N8 C14 1.395951
N8 C13 1.396751
C9 H19 1.092696
C9 C10 1.537022
C9 C11 1.536878
C9 C13 1.507841
C10 H20 1.092240
C10 C12 1.538817
C10 C14 1.508802
C11 C15 1.498921
C11 H22 1.094579
C11 H21 1.089586
C12 H23 1.094477
C12 H24 1.089696
C12 C16 1.498739
C15 H25 1.083346
C15 C16 1.330568
C16 H26 1.083489
C17 C18 1.532016
C18 H27 1.089215

Solvation input

CPCM Dielectric -0.02427658Eh

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 -2830.80207307 Eh
Nuclear Repulsion 2171.74771914 Eh
Electronic Energy -5002.54979221 Eh
One Electron Energy -8222.76333501 Eh
Two Electron Energy 3220.21354280 Eh
Potential Energy -5655.88710045 Eh
Kinetic Energy 2825.08502738 Eh
Virial Ratio 2.00202367
Dispersion correction -0.015415095 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 44.10240 -41.89024 2.21216
y -0.84540 -0.23830 -1.08370
z -0.97912 1.33791 0.35879
μ [Debye] 6.32739

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80207307 Eh
Final Single Point Energy -2830.81748817
CPCM Dielectric -0.02427658 Eh
Nuclear Repulsion 2171.74771914 Eh
Dispersion correction -0.015415095 Eh

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