GENERAL INFO

Title: CHLOROXINE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286091
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H6Cl2NO
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 Cl14 1.712506
C1 C6 1.407994
C1 C2 1.372698
C2 C3 1.406375
C2 O16 1.340623
C3 C4 1.408417
C3 N18 1.364562
C4 C5 1.421414
C4 C7 1.407232
C5 Cl15 1.714230
C5 C6 1.364319
C6 H8 1.081158
C7 C9 1.375167
C7 H11 1.082251
C9 C10 1.386850
C9 H12 1.079611
C10 N18 1.324128
C10 H13 1.081141
O16 H17 0.963700
N18 H19 1.013688

Total SCF energy

Value Units
Total Energy -1396.77973544 Eh
Nuclear Repulsion 941.02027906 Eh
Electronic Energy -2337.80001449 Eh
One Electron Energy -3769.25349815 Eh
Two Electron Energy 1431.45348365 Eh
Potential Energy -2789.79844087 Eh
Kinetic Energy 1393.01870543 Eh
Virial Ratio 2.00269991
Dispersion correction -0.007517371 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.27344 -7.64849 1.62495
y -10.13569 7.90975 -2.22593
z 0.00005 0.00005 0.00009
μ [Debye] 7.00506

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1396.77973544 Eh
Final Single Point Energy -1396.78946027
Nuclear Repulsion 941.02027906 Eh
Zero point vibrational energy 0.13653535 Eh
Dispersion correction -0.007517371 Eh
Total enthalpy -1396.64171678 Eh
Final Gibbs free energy -1396.68915386 Eh

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