GENERAL INFO
| Title: | 2-hydroxyquinoline_H2O_1_ACN_1_c_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280380 |
| 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 | 1.408726 |
| C1 | C2 | 1.373712 |
| C1 | H17 | 1.083193 |
| C2 | C3 | 1.401600 |
| C2 | H7 | 1.083004 |
| C3 | C4 | 1.403523 |
| C3 | N15 | 1.381528 |
| C4 | C8 | 1.422251 |
| C4 | C5 | 1.411736 |
| C5 | C6 | 1.369894 |
| C5 | H9 | 1.083657 |
| C6 | H10 | 1.082497 |
| C8 | C11 | 1.360093 |
| C8 | H13 | 1.084241 |
| C11 | C12 | 1.410946 |
| C11 | H14 | 1.081851 |
| C12 | O27 | 1.321221 |
| C12 | N15 | 1.319624 |
| N15 | H16 | 1.029824 |
| O18 | H20 | 0.960686 |
| O18 | H19 | 0.960645 |
| N21 | C22 | 1.148259 |
| C22 | C23 | 1.460589 |
| C23 | H24 | 1.089821 |
| C23 | H26 | 1.089818 |
| C23 | H25 | 1.089799 |
| O27 | H28 | 0.962599 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -687.21015255 | Eh |
| Nuclear Repulsion | 949.91969726 | Eh |
| Electronic Energy | -1637.12984981 | Eh |
| One Electron Energy | -2802.56804063 | Eh |
| Two Electron Energy | 1165.43819082 | Eh |
| Potential Energy | -1371.40073801 | Eh |
| Kinetic Energy | 684.19058546 | Eh |
| Virial Ratio | 2.00441334 | |
| Dispersion correction | -0.054542711 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.68102 | -1.65554 | -0.97451 |
| y | -3.13050 | 2.66152 | -0.46898 |
| z | 6.18185 | -5.50080 | 0.68104 |
| μ [Debye] | 3.24857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -687.21015255 | Eh |
| Final Single Point Energy | -687.28850735 | |
| Nuclear Repulsion | 949.91969726 | Eh |
| Zero point vibrational energy | 0.22594297 | Eh |
| Dispersion correction | -0.054542711 | Eh |
| Total enthalpy | -687.02664703 | Eh |
| Final Gibbs free energy | -687.08131103 | Eh |
Report data
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