GENERAL INFO

Title: captafol_cis_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400474
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 1.758720
Cl2 C17 1.764726
Cl3 C18 1.766371
Cl4 C18 1.763923
S5 N8 1.683838
S5 C17 1.841637
O6 C13 1.191680
O7 C14 1.197284
N8 C14 1.392169
N8 C13 1.403967
C9 H19 1.093208
C9 C11 1.535763
C9 C10 1.536339
C9 C13 1.515947
C10 H20 1.093633
C10 C12 1.534775
C10 C14 1.514876
C11 C15 1.498641
C11 H22 1.095064
C11 H21 1.089550
C12 H24 1.089501
C12 H23 1.095019
C12 C16 1.499172
C15 C16 1.329037
C15 H25 1.082474
C16 H26 1.082389
C17 C18 1.536133
C18 H27 1.088026

Total SCF energy

Value Units
Total Energy -2830.77963104 Eh
Nuclear Repulsion 2216.61176039 Eh
Electronic Energy -5047.39139143 Eh
One Electron Energy -8312.40075855 Eh
Two Electron Energy 3265.00936712 Eh
Potential Energy -5655.90283931 Eh
Kinetic Energy 2825.12320827 Eh
Virial Ratio 2.00200219
Dispersion correction -0.016914603 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.77763 -36.89114 1.88649
y 5.58385 -5.05616 0.52769
z 0.89750 -0.87322 0.02428
μ [Debye] 4.97953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.77963104 Eh
Final Single Point Energy -2830.79654564
Nuclear Repulsion 2216.61176039 Eh
Dispersion correction -0.016914603 Eh

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