GENERAL INFO

Title: captafol_trans_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400425
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 1.763012
Cl2 C17 1.767172
Cl3 C18 1.769657
Cl4 C18 1.763694
S5 N8 1.684535
S5 C17 1.830749
O6 C13 1.197879
O7 C14 1.200274
N8 C14 1.397199
N8 C13 1.402214
C9 C11 1.539016
C9 H19 1.092841
C9 C10 1.534854
C9 C13 1.504508
C10 C12 1.537954
C10 H20 1.092293
C10 C14 1.504420
C11 C15 1.498308
C11 H22 1.088867
C11 H21 1.095753
C12 H24 1.096322
C12 C16 1.498691
C12 H23 1.088968
C15 C16 1.329196
C15 H25 1.083369
C16 H26 1.083239
C17 C18 1.537293
C18 H27 1.088363

Solvation input

CPCM Dielectric -0.02587395Eh

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 -2830.80378399 Eh
Nuclear Repulsion 2182.78623302 Eh
Electronic Energy -5013.59001702 Eh
One Electron Energy -8244.21008720 Eh
Two Electron Energy 3230.62007019 Eh
Potential Energy -5655.86819829 Eh
Kinetic Energy 2825.06441429 Eh
Virial Ratio 2.00203159
Dispersion correction -0.016143837 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.62675 38.26938 -2.35738
y 6.45892 -5.66273 0.79619
z 2.10888 -1.71786 0.39102
μ [Debye] 6.40212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80378399 Eh
Final Single Point Energy -2830.81992783
CPCM Dielectric -0.02587395 Eh
Nuclear Repulsion 2182.78623302 Eh
Dispersion correction -0.016143837 Eh

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