GENERAL INFO

Title: captafol_trans_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400424
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 1.760916
Cl2 C17 1.779625
Cl3 C18 1.774847
Cl4 C18 1.762309
S5 C17 1.833657
S5 N8 1.681319
O6 C13 1.198565
O7 C14 1.198675
N8 C14 1.395800
N8 C13 1.397144
C9 H19 1.093111
C9 C11 1.535183
C9 C10 1.536821
C9 C13 1.509224
C10 H20 1.092587
C10 C12 1.537049
C10 C14 1.508452
C11 H21 1.089558
C11 H22 1.094572
C11 C15 1.498837
C12 C16 1.498720
C12 H24 1.089704
C12 H23 1.094498
C15 H25 1.083308
C15 C16 1.330524
C16 H26 1.083298
C17 C18 1.536356
C18 H27 1.089650

Solvation input

CPCM Dielectric -0.02599607Eh

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 -2830.80138735 Eh
Nuclear Repulsion 2188.64291934 Eh
Electronic Energy -5019.44430669 Eh
One Electron Energy -8256.96791273 Eh
Two Electron Energy 3237.52360603 Eh
Potential Energy -5655.88237752 Eh
Kinetic Energy 2825.08099016 Eh
Virial Ratio 2.00202486
Dispersion correction -0.015615435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.24862 38.89057 -1.35804
y 0.20202 -0.79040 -0.58838
z -1.56077 0.33249 -1.22829
μ [Debye] 4.88869

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80138735 Eh
Final Single Point Energy -2830.81700279
CPCM Dielectric -0.02599607 Eh
Nuclear Repulsion 2188.64291934 Eh
Dispersion correction -0.015615435 Eh

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