GENERAL INFO

Title: 8_NO2_2_MeQuinolinium_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285463
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H9N2O2
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 1.402886
C1 C2 1.368495
C1 H7 1.081361
C2 N20 1.473738
C2 C3 1.413509
C3 C4 1.405340
C3 N14 1.368100
C4 C8 1.415221
C4 C5 1.412414
C5 C6 1.365195
C5 H9 1.082508
C6 H23 1.080796
C8 C10 1.364170
C8 H12 1.083299
C10 C11 1.402540
C10 H13 1.080557
C11 C16 1.487706
C11 N14 1.325062
N14 H15 1.023061
C16 H17 1.090598
C16 H18 1.090589
C16 H19 1.087681
N20 O22 1.224441
N20 O21 1.195637

Total SCF energy

Value Units
Total Energy -646.17583403 Eh
Nuclear Repulsion 856.57166330 Eh
Electronic Energy -1502.74749732 Eh
One Electron Energy -2559.81506638 Eh
Two Electron Energy 1057.06756905 Eh
Potential Energy -1289.17428866 Eh
Kinetic Energy 642.99845464 Eh
Virial Ratio 2.00494150
Dispersion correction -0.008203885 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -10.76148 8.41411 -2.34737
y 2.91958 -1.39635 1.52323
z -0.00041 0.00025 -0.00015
μ [Debye] 7.11268

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -646.17583403 Eh
Final Single Point Energy -646.18679815
Nuclear Repulsion 856.5716633 Eh
Zero point vibrational energy 0.18115907 Eh
Dispersion correction -0.008203885 Eh
Total enthalpy -645.99367268 Eh
Final Gibbs free energy -646.04226464 Eh

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