GENERAL INFO

Title: 57_DICHLORO_8_QUINOLINOL
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286198
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H6Cl2NO
Calculation type: Geometry optimization Minimum
Method: ( 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
Cl1 C7 1.714230
O2 C6 1.340623
O2 H17 0.963700
N3 C5 1.364564
N3 C12 1.324127
N3 H19 1.013687
C4 C7 1.421411
C4 C5 1.408417
C4 C8 1.407236
C5 C6 1.406373
C6 C9 1.372701
C7 C10 1.364321
C8 C11 1.375165
C8 H13 1.082251
C9 Cl18 1.712507
C9 C10 1.407990
C10 H14 1.081159
C11 C12 1.386852
C11 H15 1.079610
C12 H16 1.081140

Total SCF energy

Value Units
Total Energy -1396.77973588 Eh
Nuclear Repulsion 941.01974521 Eh
Electronic Energy -2337.79948109 Eh
One Electron Energy -3769.25256526 Eh
Two Electron Energy 1431.45308418 Eh
Potential Energy -2789.79845878 Eh
Kinetic Energy 1393.01872290 Eh
Virial Ratio 2.00269990
Dispersion correction -0.007517365 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.27252 7.64777 -1.62475
y -10.13651 7.91044 -2.22608
z 0.00004 -0.00003 0.00001
μ [Debye] 7.00506

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1396.77973588 Eh
Nuclear Repulsion 941.01974521 Eh
Zero point vibrational energy 0.13653552 Eh
Dispersion correction -0.007517365 Eh

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