GENERAL INFO

Title: 2-hydroxyquinoline_H2O_0_ACN_0_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280387
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H8NO
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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 1.408681
C1 C2 1.374648
C1 H17 1.083081
C2 C3 1.398604
C2 H7 1.083823
C3 C4 1.405163
C3 N15 1.384728
C4 C8 1.419855
C4 C5 1.412511
C5 C6 1.369713
C5 H9 1.083468
C6 H10 1.082322
C8 C11 1.365600
C8 H13 1.084398
C11 C12 1.406644
C11 H14 1.081996
C12 N15 1.327972
C12 O18 1.319255
N15 H16 1.013124
O18 H19 0.964039

Total SCF energy

Value Units
Total Energy -477.86753508 Eh
Nuclear Repulsion 565.42694276 Eh
Electronic Energy -1043.29447784 Eh
One Electron Energy -1753.30878943 Eh
Two Electron Energy 710.01431160 Eh
Potential Energy -953.55336585 Eh
Kinetic Energy 475.68583078 Eh
Virial Ratio 2.00458644
Dispersion correction -0.043272456 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.23367 3.36575 1.13208
y 1.16465 -1.00329 0.16135
z 0.00003 -0.00006 -0.00003
μ [Debye] 2.90661

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -477.86753508 Eh
Final Single Point Energy -477.91114791
Nuclear Repulsion 565.42694276 Eh
Zero point vibrational energy 0.15554266 Eh
Dispersion correction -0.043272456 Eh
Total enthalpy -477.74693506 Eh
Final Gibbs free energy -477.7879988 Eh

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