GENERAL INFO

Title: CLOPIDOL_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286062
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H8Cl2NO
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C13 1.492490
C1 C2 1.397836
C1 N8 1.329500
C2 Cl7 1.719566
C2 C3 1.370754
C3 O17 1.430775
C3 C4 1.370751
C4 Cl6 1.719561
C4 C5 1.397840
C5 C9 1.492490
C5 N8 1.329497
C9 H10 1.091212
C9 H11 1.091129
C9 H12 1.085474
C13 H15 1.091212
C13 H14 1.091129
C13 H16 1.085475
O17 H19 0.980496
O17 H18 0.980492

Total SCF energy

Value Units
Total Energy -1321.68894758 Eh
Nuclear Repulsion 798.62235630 Eh
Electronic Energy -2120.31130388 Eh
One Electron Energy -3385.34270697 Eh
Two Electron Energy 1265.03140309 Eh
Potential Energy -2639.93510195 Eh
Kinetic Energy 1318.24615438 Eh
Virial Ratio 2.00261165
Dispersion correction -0.007145251 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00007 -0.00014 -0.00007
y 11.04407 -13.01533 -1.97127
z 0.68852 -0.37216 0.31636
μ [Debye] 5.07468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1321.68894758 Eh
Final Single Point Energy -1321.7000198
Nuclear Repulsion 798.6223563 Eh
Zero point vibrational energy 0.1413699 Eh
Dispersion correction -0.007145251 Eh
Total enthalpy -1321.54610896 Eh
Final Gibbs free energy -1321.59590256 Eh

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