GENERAL INFO

Title: captafol_cis_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400449
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 1.770864
Cl2 C17 1.772238
Cl3 C18 1.769144
Cl4 C18 1.768075
S5 N8 1.685272
S5 C17 1.822111
O6 C13 1.200157
O7 C14 1.200251
N8 C13 1.397759
N8 C14 1.397494
C9 H19 1.091893
C9 C11 1.538399
C9 C10 1.535380
C9 C13 1.506539
C10 H20 1.091741
C10 C12 1.538988
C10 C14 1.506244
C11 C15 1.498566
C11 H22 1.094142
C11 H21 1.089262
C12 H24 1.089322
C12 H23 1.094131
C12 C16 1.498489
C15 C16 1.330494
C15 H25 1.082721
C16 H26 1.082742
C17 C18 1.537222
C18 H27 1.090212

Solvation input

CPCM Dielectric -0.03196597Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2830.79236216 Eh
Nuclear Repulsion 2231.92777160 Eh
Electronic Energy -5062.72013376 Eh
One Electron Energy -8343.72821682 Eh
Two Electron Energy 3281.00808305 Eh
Potential Energy -5655.87335885 Eh
Kinetic Energy 2825.08099669 Eh
Virial Ratio 2.00202166
Dispersion correction -0.017126015 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.80017 -33.91064 1.88953
y 2.71882 -2.37532 0.34350
z 0.53709 -1.15701 -0.61992
μ [Debye] 5.12953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79236216 Eh
Final Single Point Energy -2830.80948818
CPCM Dielectric -0.03196597 Eh
Nuclear Repulsion 2231.9277716 Eh
Dispersion correction -0.017126015 Eh

Report data Creative Commons License
This HTML file Creative Commons License