GENERAL INFO

Title: CLOXYQUIN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286059
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H7ClNO
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 C6 1.407418
C1 C2 1.366457
C1 H8 1.083103
C2 C3 1.409915
C2 O16 1.348300
C3 C4 1.407847
C3 N19 1.364205
C4 C5 1.419885
C4 C9 1.409411
C5 Cl18 1.715751
C5 C6 1.365822
C6 H10 1.081217
H7 N19 1.013727
C9 C11 1.373667
C9 H13 1.082265
C11 C12 1.388289
C11 H14 1.079673
C12 N19 1.322823
C12 H15 1.081072
O16 H17 0.959138

Total SCF energy

Value Units
Total Energy -937.17189218 Eh
Nuclear Repulsion 744.44799215 Eh
Electronic Energy -1681.61988433 Eh
One Electron Energy -2744.15270986 Eh
Two Electron Energy 1062.53282552 Eh
Potential Energy -1871.25332802 Eh
Kinetic Energy 934.08143584 Eh
Virial Ratio 2.00330855
Dispersion correction -0.006770619 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.98593 7.67983 -2.30610
y -0.23077 0.52046 0.28970
z 0.00160 -0.00124 0.00036
μ [Debye] 5.90770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -937.17189218 Eh
Final Single Point Energy -937.18051027
Nuclear Repulsion 744.44799215 Eh
Zero point vibrational energy 0.14607498 Eh
Dispersion correction -0.006770619 Eh
Total enthalpy -937.02438318 Eh
Final Gibbs free energy -937.06891649 Eh

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