GENERAL INFO

Title: captafol_trans_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400438
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 1.758989
Cl2 C17 1.761667
Cl3 C18 1.757503
Cl4 C18 1.771253
S5 N8 1.680167
S5 C17 1.848127
O6 C13 1.192999
O7 C14 1.193693
N8 C14 1.398994
N8 C13 1.399004
C9 C11 1.533490
C9 H19 1.093934
C9 C10 1.536324
C9 C13 1.517126
C10 H20 1.093056
C10 C12 1.538021
C10 C14 1.515900
C11 C15 1.498583
C11 H21 1.089450
C11 H22 1.095223
C12 H24 1.089711
C12 C16 1.498794
C12 H23 1.095082
C15 C16 1.328810
C15 H25 1.082188
C16 H26 1.082565
C17 C18 1.533252
C18 H27 1.089051

Total SCF energy

Value Units
Total Energy -2830.77752470 Eh
Nuclear Repulsion 2207.74737751 Eh
Electronic Energy -5038.52490221 Eh
One Electron Energy -8294.78610402 Eh
Two Electron Energy 3256.26120180 Eh
Potential Energy -5655.90471852 Eh
Kinetic Energy 2825.12719382 Eh
Virial Ratio 2.00200003
Dispersion correction -0.016420532 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -38.84587 37.26280 -1.58307
y 4.76432 -4.27716 0.48716
z -1.54820 1.51988 -0.02832
μ [Debye] 4.21067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.7775247 Eh
Final Single Point Energy -2830.79394523
Nuclear Repulsion 2207.74737751 Eh
Dispersion correction -0.016420532 Eh

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