GENERAL INFO

Title: CLOPIDOL_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286063
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 C14 1.488916
C1 C2 1.375685
C1 N9 1.351940
C2 Cl8 1.702788
C2 C3 1.406283
C3 C4 1.406043
C3 O18 1.307963
C4 Cl7 1.713047
C4 C5 1.373900
C5 C10 1.489426
C5 N9 1.348991
H6 N9 1.010012
C10 H11 1.090201
C10 H12 1.090200
C10 H13 1.088271
C14 H16 1.090141
C14 H15 1.090141
C14 H17 1.088421
O18 H19 0.966547

Total SCF energy

Value Units
Total Energy -1321.78246663 Eh
Nuclear Repulsion 801.33611539 Eh
Electronic Energy -2123.11858202 Eh
One Electron Energy -3390.82823177 Eh
Two Electron Energy 1267.70964975 Eh
Potential Energy -2640.13771940 Eh
Kinetic Energy 1318.35525277 Eh
Virial Ratio 2.00259961
Dispersion correction -0.007189720 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.73168 -0.18052 0.55116
y 15.81224 -13.63048 2.18176
z -0.00003 0.00002 -0.00000
μ [Debye] 5.71982

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1321.78246663 Eh
Final Single Point Energy -1321.79143524
Nuclear Repulsion 801.33611539 Eh
Zero point vibrational energy 0.14478194 Eh
Dispersion correction -0.007189720 Eh
Total enthalpy -1321.63473615 Eh
Final Gibbs free energy -1321.68333642 Eh

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