GENERAL INFO
| Title: | quinaldic-acid_H2O_0_ACN_2_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280358 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C14H14N3O2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C18 | 1.516878 |
| C1 | C6 | 1.393613 |
| C1 | N2 | 1.324858 |
| N2 | C3 | 1.366621 |
| N2 | H8 | 1.035527 |
| C3 | C4 | 1.413316 |
| C3 | C9 | 1.410699 |
| C4 | C10 | 1.418942 |
| C4 | C5 | 1.408920 |
| C5 | C6 | 1.374513 |
| C5 | H11 | 1.084324 |
| C6 | H12 | 1.079750 |
| H7 | C9 | 1.081237 |
| C9 | C14 | 1.366740 |
| C10 | C13 | 1.363722 |
| C10 | H15 | 1.083345 |
| C13 | C14 | 1.417196 |
| C13 | H16 | 1.082699 |
| C14 | H17 | 1.083158 |
| C18 | O20 | 1.311215 |
| C18 | O19 | 1.202719 |
| O20 | H21 | 0.997367 |
| N22 | C23 | 1.146230 |
| C23 | C24 | 1.458250 |
| C24 | H26 | 1.089803 |
| C24 | H25 | 1.089801 |
| C24 | H27 | 1.089797 |
| N28 | C29 | 1.145068 |
| C29 | C30 | 1.458277 |
| C30 | H31 | 1.089813 |
| C30 | H32 | 1.089801 |
| C30 | H33 | 1.089762 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -856.98411035 | Eh |
| Nuclear Repulsion | 1212.76564365 | Eh |
| Electronic Energy | -2069.74975400 | Eh |
| One Electron Energy | -3552.25148908 | Eh |
| Two Electron Energy | 1482.50173508 | Eh |
| Potential Energy | -1709.29477522 | Eh |
| Kinetic Energy | 852.31066486 | Eh |
| Virial Ratio | 2.00548327 | |
| Dispersion correction | -0.065406341 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.25682 | -1.20813 | 0.04869 |
| y | -9.72560 | 8.76580 | -0.95979 |
| z | 0.00142 | -0.00877 | -0.00735 |
| μ [Debye] | 2.44281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -856.98411035 | Eh |
| Final Single Point Energy | -857.09286743 | |
| Nuclear Repulsion | 1212.76564365 | Eh |
| Zero point vibrational energy | 0.25937033 | Eh |
| Dispersion correction | -0.065406341 | Eh |
| Total enthalpy | -856.77221379 | Eh |
| Final Gibbs free energy | -856.83693633 | Eh |
Report data
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