GENERAL INFO

Title: captafol_trans_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400416
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 1.763036
Cl2 C17 1.767778
Cl3 C18 1.759225
Cl4 C18 1.772177
S5 N8 1.684834
S5 C17 1.834552
O6 C13 1.200053
O7 C14 1.200331
N8 C14 1.397013
N8 C13 1.396910
C9 C11 1.536647
C9 H19 1.092417
C9 C10 1.535644
C9 C13 1.507035
C10 H20 1.092130
C10 C12 1.537336
C10 C14 1.507196
C11 C15 1.497973
C11 H21 1.089339
C11 H22 1.094016
C12 H23 1.093994
C12 C16 1.498092
C12 H24 1.089324
C15 C16 1.330193
C15 H25 1.082576
C16 H26 1.082555
C17 C18 1.534214
C18 H27 1.089051

Solvation input

CPCM Dielectric -0.03098311Eh

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 -2830.79343381 Eh
Nuclear Repulsion 2212.33118968 Eh
Electronic Energy -5043.12462348 Eh
One Electron Energy -8304.33047750 Eh
Two Electron Energy 3261.20585402 Eh
Potential Energy -5655.88387401 Eh
Kinetic Energy 2825.09044020 Eh
Virial Ratio 2.00201869
Dispersion correction -0.016458993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -37.87933 35.79613 -2.08320
y 4.16892 -3.47136 0.69756
z -1.91269 1.76864 -0.14405
μ [Debye] 5.59603

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79343381 Eh
Final Single Point Energy -2830.8098928
CPCM Dielectric -0.03098311 Eh
Nuclear Repulsion 2212.33118968 Eh
Dispersion correction -0.016458993 Eh

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