GENERAL INFO
| Title: | 2-hydroxyquinoline_H2O_1_ACN_1_d_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280379 |
| 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 | 1.407716 |
| C1 | C2 | 1.374470 |
| C1 | H17 | 1.083186 |
| C2 | C3 | 1.401163 |
| C2 | H7 | 1.083026 |
| C3 | C4 | 1.402883 |
| C3 | N15 | 1.383813 |
| C4 | C8 | 1.424472 |
| C4 | C5 | 1.410828 |
| C5 | C6 | 1.370599 |
| C5 | H9 | 1.083706 |
| C6 | H10 | 1.082460 |
| C8 | C11 | 1.359388 |
| C8 | H13 | 1.084459 |
| C11 | C12 | 1.418829 |
| C11 | H14 | 1.080583 |
| C12 | N15 | 1.327719 |
| C12 | O27 | 1.304671 |
| N15 | H16 | 1.028582 |
| O18 | H20 | 0.960684 |
| O18 | H19 | 0.960668 |
| N21 | C22 | 1.145677 |
| C22 | C23 | 1.457623 |
| C23 | H24 | 1.089951 |
| C23 | H26 | 1.089878 |
| C23 | H25 | 1.089874 |
| O27 | H28 | 0.993854 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -687.22823441 | Eh |
| Nuclear Repulsion | 896.57157339 | Eh |
| Electronic Energy | -1583.79980780 | Eh |
| One Electron Energy | -2695.81511117 | Eh |
| Two Electron Energy | 1112.01530338 | Eh |
| Potential Energy | -1371.42090482 | Eh |
| Kinetic Energy | 684.19267041 | Eh |
| Virial Ratio | 2.00443671 | |
| Dispersion correction | -0.053721831 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.62422 | 3.76753 | -1.85669 |
| y | 0.24932 | -0.10114 | 0.14819 |
| z | -0.73122 | 0.49405 | -0.23717 |
| μ [Debye] | 4.77256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -687.22823441 | Eh |
| Final Single Point Energy | -687.30411627 | |
| Nuclear Repulsion | 896.57157339 | Eh |
| Zero point vibrational energy | 0.22663486 | Eh |
| Dispersion correction | -0.053721831 | Eh |
| Total enthalpy | -687.04116602 | Eh |
| Final Gibbs free energy | -687.09737317 | Eh |
Report data
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