GENERAL INFO

Title: captafol_trans_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400418
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 1.768600
Cl2 C17 1.760970
Cl3 C18 1.772887
Cl4 C18 1.759580
S5 N8 1.682326
S5 C17 1.843048
O6 C13 1.200610
O7 C14 1.200770
N8 C14 1.398929
N8 C13 1.398058
C9 C11 1.537969
C9 H19 1.092004
C9 C10 1.534715
C9 C13 1.502834
C10 H20 1.092835
C10 C12 1.538243
C10 C14 1.502798
C11 C15 1.498733
C11 H21 1.095739
C11 H22 1.088507
C12 C16 1.498595
C12 H24 1.095468
C12 H23 1.088404
C15 C16 1.329335
C15 H25 1.082898
C16 H26 1.082952
C17 C18 1.532786
C18 H27 1.089408

Solvation input

CPCM Dielectric -0.03085019Eh

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 -2830.79227228 Eh
Nuclear Repulsion 2152.01101445 Eh
Electronic Energy -4982.80328673 Eh
One Electron Energy -8183.02692040 Eh
Two Electron Energy 3200.22363367 Eh
Potential Energy -5655.87113175 Eh
Kinetic Energy 2825.07885947 Eh
Virial Ratio 2.00202239
Dispersion correction -0.014963600 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -44.76592 42.87259 -1.89334
y 5.44167 -4.87653 0.56514
z 0.45646 -1.20482 -0.74836
μ [Debye] 5.37045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79227228 Eh
Final Single Point Energy -2830.80723588
CPCM Dielectric -0.03085019 Eh
Nuclear Repulsion 2152.01101445 Eh
Dispersion correction -0.014963600 Eh

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