GENERAL INFO
| Title: | 2-hydroxyquinoline_H2O_2_ACN_0_c_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280376 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C9H12NO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.408102 |
| C1 | C2 | 1.374328 |
| C1 | H17 | 1.083186 |
| C2 | C3 | 1.401221 |
| C2 | H7 | 1.082974 |
| C3 | C4 | 1.403396 |
| C3 | N15 | 1.383822 |
| C4 | C8 | 1.423392 |
| C4 | C5 | 1.411307 |
| C5 | C6 | 1.370298 |
| C5 | H9 | 1.083664 |
| C6 | H10 | 1.082448 |
| C8 | C11 | 1.360665 |
| C8 | H13 | 1.084463 |
| C11 | C12 | 1.416831 |
| C11 | H14 | 1.081131 |
| C12 | N15 | 1.326833 |
| C12 | O24 | 1.309171 |
| N15 | H16 | 1.029017 |
| O18 | H19 | 0.960682 |
| O18 | H20 | 0.960675 |
| O21 | H23 | 0.961348 |
| O21 | H22 | 0.961348 |
| O24 | H25 | 0.990174 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.85275614 | Eh |
| Nuclear Repulsion | 762.66009974 | Eh |
| Electronic Energy | -1393.51285588 | Eh |
| One Electron Energy | -2356.40767696 | Eh |
| Two Electron Energy | 962.89482109 | Eh |
| Potential Energy | -1258.88714762 | Eh |
| Kinetic Energy | 628.03439148 | Eh |
| Virial Ratio | 2.00448760 | |
| Dispersion correction | -0.048247595 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.15198 | 2.04571 | -2.10626 |
| y | -1.75584 | 1.47502 | -0.28083 |
| z | 0.08684 | -0.05013 | 0.03671 |
| μ [Debye] | 5.40188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.85275614 | Eh |
| Final Single Point Energy | -630.91863466 | |
| Nuclear Repulsion | 762.66009974 | Eh |
| Zero point vibrational energy | 0.20428318 | Eh |
| Dispersion correction | -0.048247595 | Eh |
| Total enthalpy | -630.68340062 | Eh |
| Final Gibbs free energy | -630.73806184 | Eh |
Report data
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