GENERAL INFO

Title: captafol_trans_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400417
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 1.768776
Cl2 C17 1.760687
Cl3 C18 1.772743
Cl4 C18 1.759867
S5 N8 1.680044
S5 C17 1.841559
O6 C13 1.199380
O7 C14 1.200415
N8 C14 1.401364
N8 C13 1.403063
C9 H19 1.097108
C9 C11 1.525169
C9 C10 1.532713
C9 C13 1.504391
C10 C12 1.537795
C10 H20 1.089286
C10 C14 1.503823
C11 C15 1.492412
C11 H22 1.091933
C11 H21 1.093437
C12 C16 1.494063
C12 H24 1.095899
C12 H23 1.090161
C15 C16 1.327513
C15 H25 1.084004
C16 H26 1.083676
C17 C18 1.532649
C18 H27 1.089232

Solvation input

CPCM Dielectric -0.03043777Eh

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 -2830.79175430 Eh
Nuclear Repulsion 2159.70956751 Eh
Electronic Energy -4990.50132182 Eh
One Electron Energy -8198.40194478 Eh
Two Electron Energy 3207.90062296 Eh
Potential Energy -5655.87074010 Eh
Kinetic Energy 2825.07898579 Eh
Virial Ratio 2.00202216
Dispersion correction -0.015061677 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.70803 41.94769 -1.76034
y 4.61345 -4.24789 0.36557
z -0.25717 -0.69605 -0.95322
μ [Debye] 5.17247

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.7917543 Eh
Final Single Point Energy -2830.80681598
CPCM Dielectric -0.03043777 Eh
Nuclear Repulsion 2159.70956751 Eh
Dispersion correction -0.015061677 Eh

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