GENERAL INFO

Title: captafol_trans_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400409
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 1.761372
Cl2 C17 1.768235
Cl3 C18 1.759554
Cl4 C18 1.773004
S5 N8 1.682305
S5 C17 1.844144
O6 C13 1.200389
O7 C14 1.200866
N8 C14 1.398433
N8 C13 1.397632
C9 C11 1.538213
C9 H19 1.091845
C9 C10 1.534604
C9 C13 1.502252
C10 C12 1.539967
C10 H20 1.092451
C10 C14 1.503651
C11 C15 1.498678
C11 H21 1.096067
C11 H22 1.088442
C12 H24 1.095320
C12 C16 1.498490
C12 H23 1.088185
C15 C16 1.329570
C15 H25 1.083041
C16 H26 1.083081
C17 C18 1.532836
C18 H27 1.089341

Solvation input

CPCM Dielectric -0.03055008Eh

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 -2830.79211711 Eh
Nuclear Repulsion 2181.46828359 Eh
Electronic Energy -5012.26040070 Eh
One Electron Energy -8241.91343587 Eh
Two Electron Energy 3229.65303517 Eh
Potential Energy -5655.87043484 Eh
Kinetic Energy 2825.07831773 Eh
Virial Ratio 2.00202253
Dispersion correction -0.015821382 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -39.95664 38.03699 -1.91965
y 5.66841 -4.89152 0.77688
z 0.42660 -0.15974 0.26686
μ [Debye] 5.30733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79211711 Eh
Final Single Point Energy -2830.80793849
CPCM Dielectric -0.03055008 Eh
Nuclear Repulsion 2181.46828359 Eh
Dispersion correction -0.015821382 Eh

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