GENERAL INFO

Title: captafol_cis_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400478
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 1.764137
Cl2 C17 1.763239
Cl3 C18 1.765433
Cl4 C18 1.761556
S5 C17 1.835568
S5 N8 1.683560
O6 C13 1.196381
O7 C14 1.190593
N8 C14 1.410513
N8 C13 1.399478
C9 H19 1.089789
C9 C11 1.537144
C9 C10 1.532164
C9 C13 1.509625
C10 H20 1.097293
C10 C12 1.524772
C10 C14 1.514038
C11 H21 1.096647
C11 C15 1.494989
C11 H22 1.090941
C12 H23 1.093184
C12 H24 1.093772
C12 C16 1.493459
C15 H25 1.083341
C15 C16 1.326101
C16 H26 1.083783
C17 C18 1.537307
C18 H27 1.087609

Total SCF energy

Value Units
Total Energy -2830.77862443 Eh
Nuclear Repulsion 2164.82055715 Eh
Electronic Energy -4995.59918159 Eh
One Electron Energy -8208.47957026 Eh
Two Electron Energy 3212.88038867 Eh
Potential Energy -5655.89537226 Eh
Kinetic Energy 2825.11674783 Eh
Virial Ratio 2.00200412
Dispersion correction -0.015528608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 44.62950 -42.88128 1.74822
y 0.38293 -0.78289 -0.39996
z -0.61444 0.99448 0.38004
μ [Debye] 4.65966

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.77862443 Eh
Final Single Point Energy -2830.79415304
Nuclear Repulsion 2164.82055715 Eh
Dispersion correction -0.015528608 Eh

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