GENERAL INFO
| Title: | 2-hydroxyquinoline_H2O_1_ACN_1_e_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280378 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H13N2O2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.408232 |
| C1 | C2 | 1.373926 |
| C1 | H17 | 1.083190 |
| C2 | C3 | 1.401598 |
| C2 | H7 | 1.082576 |
| C3 | C4 | 1.403232 |
| C3 | N15 | 1.382664 |
| C4 | C8 | 1.423549 |
| C4 | C5 | 1.411310 |
| C5 | C6 | 1.370189 |
| C5 | H9 | 1.083695 |
| C6 | H10 | 1.082474 |
| C8 | C11 | 1.360100 |
| C8 | H13 | 1.084454 |
| C11 | C12 | 1.417841 |
| C11 | H14 | 1.081151 |
| C12 | N15 | 1.325661 |
| C12 | O27 | 1.309124 |
| N15 | H16 | 1.031427 |
| O18 | H20 | 0.961253 |
| O18 | H19 | 0.961252 |
| N21 | C22 | 1.146455 |
| C22 | C23 | 1.458557 |
| C23 | H24 | 1.089849 |
| C23 | H25 | 1.089844 |
| C23 | H26 | 1.089842 |
| O27 | H28 | 0.988707 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -687.24944049 | Eh |
| Nuclear Repulsion | 900.37112350 | Eh |
| Electronic Energy | -1587.62056399 | Eh |
| One Electron Energy | -2703.49813129 | Eh |
| Two Electron Energy | 1115.87756730 | Eh |
| Potential Energy | -1371.59496646 | Eh |
| Kinetic Energy | 684.34552597 | Eh |
| Virial Ratio | 2.00424335 | |
| Dispersion correction | -0.053787500 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.43667 | 2.50166 | -1.93501 |
| y | -4.27648 | 3.97151 | -0.30498 |
| z | -0.16925 | 0.03955 | -0.12970 |
| μ [Debye] | 4.99002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -687.24944049 | Eh |
| Final Single Point Energy | -687.30354316 | |
| Nuclear Repulsion | 900.3711235 | Eh |
| Zero point vibrational energy | 0.2269719 | Eh |
| Dispersion correction | -0.053787500 | Eh |
| Total enthalpy | -687.05861316 | Eh |
| Final Gibbs free energy | -687.11945905 | Eh |
Report data
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