GENERAL INFO

Title: captafol_cis_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400479
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 1.763382
Cl2 C17 1.761257
Cl3 C18 1.763590
Cl4 C18 1.764835
S5 N8 1.683981
S5 C17 1.841720
O6 C13 1.192090
O7 C14 1.197670
N8 C14 1.390854
N8 C13 1.402490
C9 H19 1.092622
C9 C11 1.537695
C9 C10 1.535679
C9 C13 1.515406
C10 H20 1.093370
C10 C12 1.534951
C10 C14 1.514045
C11 C15 1.499056
C11 H22 1.095054
C11 H21 1.089611
C12 H23 1.095074
C12 C16 1.498938
C12 H24 1.089513
C15 C16 1.329230
C15 H25 1.082371
C16 H26 1.082331
C17 C18 1.537504
C18 H27 1.087676

Total SCF energy

Value Units
Total Energy -2830.77993057 Eh
Nuclear Repulsion 2178.95816564 Eh
Electronic Energy -5009.73809621 Eh
One Electron Energy -8236.96381846 Eh
Two Electron Energy 3227.22572224 Eh
Potential Energy -5655.90382867 Eh
Kinetic Energy 2825.12389810 Eh
Virial Ratio 2.00200205
Dispersion correction -0.015752907 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 43.35390 -41.59914 1.75476
y 6.10302 -5.67358 0.42944
z 1.92589 -1.21241 0.71348
μ [Debye] 4.93702

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.77993057 Eh
Final Single Point Energy -2830.79568348
Nuclear Repulsion 2178.95816564 Eh
Dispersion correction -0.015752907 Eh

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