GENERAL INFO

Title: captafol_trans_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400427
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 1.771565
Cl2 C17 1.773162
Cl3 C18 1.769408
Cl4 C18 1.768321
S5 N8 1.684987
S5 C17 1.821199
O6 C13 1.198055
O7 C14 1.198080
N8 C13 1.398683
N8 C14 1.398649
C9 C11 1.538310
C9 H19 1.092230
C9 C10 1.535586
C9 C13 1.508473
C10 H20 1.092174
C10 C12 1.538408
C10 C14 1.508494
C11 C15 1.498402
C11 H21 1.089697
C11 H22 1.094528
C12 H23 1.094543
C12 C16 1.498372
C12 H24 1.089713
C15 C16 1.330277
C15 H25 1.083094
C16 H26 1.083068
C17 C18 1.537624
C18 H27 1.090199

Solvation input

CPCM Dielectric -0.02628411Eh

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 -2830.80172589 Eh
Nuclear Repulsion 2226.85855476 Eh
Electronic Energy -5057.66028064 Eh
One Electron Energy -8333.54168773 Eh
Two Electron Energy 3275.88140709 Eh
Potential Energy -5655.87730193 Eh
Kinetic Energy 2825.07557604 Eh
Virial Ratio 2.00202690
Dispersion correction -0.016939824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.13008 34.32208 -1.80800
y 2.76175 -2.44419 0.31756
z -0.54036 1.08739 0.54704
μ [Debye] 4.86869

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80172589 Eh
Final Single Point Energy -2830.81866571
CPCM Dielectric -0.02628411 Eh
Nuclear Repulsion 2226.85855476 Eh
Dispersion correction -0.016939824 Eh

Report data Creative Commons License
This HTML file Creative Commons License