GENERAL INFO

Title: captafol_trans_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400415
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 1.772194
Cl3 C18 1.769107
Cl4 C18 1.768067
S5 N8 1.685272
S5 C17 1.822081
O6 C13 1.200118
O7 C14 1.200210
N8 C13 1.397788
N8 C14 1.397486
C9 C11 1.538584
C9 H19 1.091858
C9 C10 1.535447
C9 C13 1.506474
C10 H20 1.091784
C10 C12 1.538802
C10 C14 1.506282
C11 C15 1.498548
C11 H21 1.089265
C11 H22 1.094145
C12 H23 1.094147
C12 C16 1.498501
C12 H24 1.089321
C15 C16 1.330450
C15 H25 1.082697
C16 H26 1.082719
C17 C18 1.537322
C18 H27 1.090222

Solvation input

CPCM Dielectric -0.03196242Eh

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 -2830.79236208 Eh
Nuclear Repulsion 2231.93081011 Eh
Electronic Energy -5062.72317219 Eh
One Electron Energy -8343.73571466 Eh
Two Electron Energy 3281.01254247 Eh
Potential Energy -5655.87377659 Eh
Kinetic Energy 2825.08141451 Eh
Virial Ratio 2.00202152
Dispersion correction -0.017126072 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.80177 33.91176 -1.89001
y 2.72309 -2.38259 0.34050
z -0.53282 1.15159 0.61878
μ [Debye] 5.12848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79236208 Eh
Final Single Point Energy -2830.80948815
CPCM Dielectric -0.03196242 Eh
Nuclear Repulsion 2231.93081011 Eh
Dispersion correction -0.017126072 Eh

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