GENERAL INFO
| Title: | 2-hydroxyquinoline_H2O_1_ACN_1_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280381 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H13N2O2 |
| 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 | 1.409945 |
| C1 | C2 | 1.373088 |
| C1 | H17 | 1.083206 |
| C2 | C3 | 1.402733 |
| C2 | H7 | 1.082814 |
| C3 | C4 | 1.405399 |
| C3 | N15 | 1.381578 |
| C4 | C8 | 1.419839 |
| C4 | C5 | 1.412912 |
| C5 | C6 | 1.368924 |
| C5 | H9 | 1.083620 |
| C6 | H10 | 1.082500 |
| C8 | C11 | 1.363371 |
| C8 | H13 | 1.084360 |
| C11 | C12 | 1.410864 |
| C11 | H14 | 1.082246 |
| C12 | O27 | 1.325275 |
| C12 | N15 | 1.320055 |
| N15 | H16 | 1.048495 |
| O18 | H20 | 0.978333 |
| O18 | H19 | 0.959241 |
| N21 | C22 | 1.146176 |
| C22 | C23 | 1.459017 |
| C23 | H26 | 1.089843 |
| C23 | H25 | 1.089805 |
| C23 | H24 | 1.089798 |
| O27 | H28 | 0.962795 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -687.22197415 | Eh |
| Nuclear Repulsion | 870.33869948 | Eh |
| Electronic Energy | -1557.56067363 | Eh |
| One Electron Energy | -2643.79733492 | Eh |
| Two Electron Energy | 1086.23666129 | Eh |
| Potential Energy | -1370.11805822 | Eh |
| Kinetic Energy | 682.89608406 | Eh |
| Virial Ratio | 2.00633462 | |
| Dispersion correction | -0.053135310 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.98268 | -0.28684 | -1.26953 |
| y | -9.19146 | 8.85903 | -0.33243 |
| z | 0.64980 | -1.00155 | -0.35175 |
| μ [Debye] | 3.45342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -687.22197415 | Eh |
| Final Single Point Energy | -687.29474115 | |
| Nuclear Repulsion | 870.33869948 | Eh |
| Zero point vibrational energy | 0.22707499 | Eh |
| Dispersion correction | -0.053135310 | Eh |
| Total enthalpy | -687.03508453 | Eh |
| Final Gibbs free energy | -687.0888798 | Eh |
Report data
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