GENERAL INFO

Title: /bare_ions 3-Aminoquinoline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200860
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H9N2
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
N1 C4 1.358951
N1 C10 1.297856
N2 C7 1.480437
N2 H20 1.021473
N2 H19 1.021468
N2 H18 1.019886
C3 C4 1.420789
C3 C6 1.414064
C3 C5 1.408130
C4 C8 1.411876
C5 C7 1.359520
C5 H12 1.085347
C6 C9 1.363257
C6 H13 1.082883
C7 C10 1.407546
C8 C11 1.364164
C8 H14 1.081292
C9 C11 1.413314
C9 H15 1.081831
C10 H16 1.088457
C11 H17 1.082017

Total SCF energy

Value Units
Total Energy -457.65843652 Eh
Nuclear Repulsion 563.33369033 Eh
Electronic Energy -1020.99212685 Eh
One Electron Energy -1722.07770905 Eh
Two Electron Energy 701.08558220 Eh
Potential Energy -913.30500014 Eh
Kinetic Energy 455.64656362 Eh
Virial Ratio 2.00441542
Dispersion correction -0.005983161 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.15604 0.10593 4.26197
y -3.31963 1.68915 -1.63048
z 0.00027 -0.00006 0.00021
μ [Debye] 11.59875

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -457.65843652 Eh
Nuclear Repulsion 563.33369033 Eh
Zero point vibrational energy 0.16825999 Eh
Dispersion correction -0.005983161 Eh

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