GENERAL INFO

Title: /bare_ions 5-Chloroquinoline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200857
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H7ClN
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
Cl1 C5 1.713186
N2 C4 1.369402
N2 C11 1.325957
N2 H18 1.010906
C3 C5 1.424353
C3 C4 1.413136
C3 C6 1.406396
C4 C7 1.400626
C5 C8 1.365268
C6 C10 1.375257
C6 H12 1.082185
C7 C9 1.366622
C7 H13 1.082426
C8 C9 1.407593
C8 H14 1.081006
C9 H15 1.081844
C10 C11 1.384393
C10 H16 1.079556
C11 H17 1.081262

Total SCF energy

Value Units
Total Energy -861.93315588 Eh
Nuclear Repulsion 642.36926034 Eh
Electronic Energy -1504.30241622 Eh
One Electron Energy -2437.74715539 Eh
Two Electron Energy 933.44473916 Eh
Potential Energy -1721.44232397 Eh
Kinetic Energy 859.50916809 Eh
Virial Ratio 2.00282020
Dispersion correction -0.005967556 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.59195 -6.96423 2.62772
y 5.03719 -4.34191 0.69527
z 0.00051 -0.00040 0.00011
μ [Debye] 6.90899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -861.93315588 Eh
Final Single Point Energy -861.93913619
Nuclear Repulsion 642.36926034 Eh
Zero point vibrational energy 0.14166854 Eh
Dispersion correction -0.005967556 Eh

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