GENERAL INFO

Title: captafol_trans_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400412
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 1.759891
Cl2 C17 1.778769
Cl3 C18 1.774423
Cl4 C18 1.762196
S5 C17 1.832224
S5 N8 1.682323
O6 C13 1.200966
O7 C14 1.200777
N8 C14 1.395331
N8 C13 1.396429
C9 H19 1.092442
C9 C11 1.537247
C9 C10 1.536163
C9 C13 1.507401
C10 H20 1.092253
C10 C12 1.537272
C10 C14 1.506539
C11 H21 1.089064
C11 H22 1.094030
C11 C15 1.498943
C12 C16 1.498884
C12 H24 1.089144
C12 H23 1.094050
C15 H25 1.082988
C15 C16 1.330856
C16 H26 1.082957
C17 C18 1.535826
C18 H27 1.089306

Solvation input

CPCM Dielectric -0.03169805Eh

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 -2830.79181593 Eh
Nuclear Repulsion 2190.97790582 Eh
Electronic Energy -5021.76972175 Eh
One Electron Energy -8261.72473060 Eh
Two Electron Energy 3239.95500885 Eh
Potential Energy -5655.87717966 Eh
Kinetic Energy 2825.08536373 Eh
Virial Ratio 2.00201992
Dispersion correction -0.015629091 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.14331 38.73015 -1.41316
y 0.25881 -0.83866 -0.57986
z -1.65565 0.36676 -1.28889
μ [Debye] 5.08010

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79181593 Eh
Final Single Point Energy -2830.80744502
CPCM Dielectric -0.03169805 Eh
Nuclear Repulsion 2190.97790582 Eh
Dispersion correction -0.015629091 Eh

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