GENERAL INFO

Title: 3_AMINOQUINOLINE_PROT2_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285503
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H9N2
Calculation type: Geometry optimization
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 1.358907
N1 C10 1.326894
N1 H20 1.010846
N2 C7 1.356943
N2 H18 1.001450
N2 H19 1.001194
C3 C6 1.420573
C3 C4 1.411150
C3 C5 1.398870
C4 C8 1.408196
C5 C7 1.389985
C5 H12 1.083920
C6 C9 1.359985
C6 H13 1.082127
C7 C10 1.401191
C8 C11 1.361972
C8 H14 1.083052
C9 C11 1.416933
C9 H15 1.081547
C10 H16 1.081168
C11 H17 1.081605

Total SCF energy

Value Units
Total Energy -457.69787975 Eh
Nuclear Repulsion 566.19885000 Eh
Electronic Energy -1023.89672975 Eh
One Electron Energy -1726.95732537 Eh
Two Electron Energy 703.06059562 Eh
Potential Energy -913.38029411 Eh
Kinetic Energy 455.68241436 Eh
Virial Ratio 2.00442296
Dispersion correction -0.005962332 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.21311 -0.08434 -1.29745
y -0.48910 1.24381 0.75471
z 0.00076 -0.00019 0.00058
μ [Debye] 3.81521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -457.69787975 Eh
Nuclear Repulsion 566.19885 Eh
Zero point vibrational energy 0.16694139 Eh
Dispersion correction -0.005962332 Eh

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