GENERAL INFO

Title: captafol_trans_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400434
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 1.766827
Cl2 C17 1.760043
Cl3 C18 1.756681
Cl4 C18 1.770238
S5 N8 1.680154
S5 C17 1.845411
O6 C13 1.192884
O7 C14 1.193339
N8 C14 1.402186
N8 C13 1.401641
C9 C11 1.537970
C9 H19 1.092376
C9 C10 1.534913
C9 C13 1.510678
C10 C12 1.539653
C10 H20 1.092899
C10 C14 1.512261
C11 C15 1.498898
C11 H21 1.096420
C11 H22 1.088705
C12 H24 1.095715
C12 C16 1.499033
C12 H23 1.088687
C15 C16 1.328196
C15 H25 1.082240
C16 H26 1.082194
C17 C18 1.533501
C18 H27 1.089340

Total SCF energy

Value Units
Total Energy -2830.77609403 Eh
Nuclear Repulsion 2182.64257294 Eh
Electronic Energy -5013.41866696 Eh
One Electron Energy -8244.25383827 Eh
Two Electron Energy 3230.83517131 Eh
Potential Energy -5655.90325826 Eh
Kinetic Energy 2825.12716423 Eh
Virial Ratio 2.00199953
Dispersion correction -0.015899387 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -39.89171 38.53361 -1.35809
y 5.71981 -5.26153 0.45828
z 0.49293 -0.26281 0.23012
μ [Debye] 3.68989

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.77609403 Eh
Final Single Point Energy -2830.79199342
Nuclear Repulsion 2182.64257294 Eh
Dispersion correction -0.015899387 Eh

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