GENERAL INFO
| Title: | quinaldic-acid_H2O_1_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280357 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C10H10NO3 |
| 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 | 1.417633 |
| C1 | C2 | 1.367283 |
| C1 | H17 | 1.083081 |
| C2 | C3 | 1.407656 |
| C2 | H7 | 1.083551 |
| C3 | C4 | 1.414476 |
| C3 | N15 | 1.364021 |
| C4 | C5 | 1.419416 |
| C4 | C8 | 1.408997 |
| C5 | C6 | 1.364034 |
| C5 | H9 | 1.083250 |
| C6 | H10 | 1.082551 |
| C8 | C11 | 1.378566 |
| C8 | H13 | 1.084342 |
| C11 | C12 | 1.388730 |
| C11 | H14 | 1.080252 |
| C12 | C18 | 1.514645 |
| C12 | N15 | 1.326635 |
| N15 | H16 | 1.019960 |
| C18 | O20 | 1.303935 |
| C18 | O19 | 1.207982 |
| O20 | H21 | 1.004004 |
| O22 | H23 | 0.960976 |
| O22 | H24 | 0.960023 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -667.77479724 | Eh |
| Nuclear Repulsion | 832.76248485 | Eh |
| Electronic Energy | -1500.53728210 | Eh |
| One Electron Energy | -2544.15708781 | Eh |
| Two Electron Energy | 1043.61980571 | Eh |
| Potential Energy | -1332.64623404 | Eh |
| Kinetic Energy | 664.87143679 | Eh |
| Virial Ratio | 2.00436680 | |
| Dispersion correction | -0.051487408 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.62829 | -0.74387 | -0.11558 |
| y | 0.19172 | -0.05233 | 0.13940 |
| z | -0.22423 | -0.04928 | -0.27351 |
| μ [Debye] | 0.83376 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -667.77479724 | Eh |
| Final Single Point Energy | -667.82683277 | |
| Nuclear Repulsion | 832.76248485 | Eh |
| Zero point vibrational energy | 0.19006163 | Eh |
| Dispersion correction | -0.051487408 | Eh |
| Total enthalpy | -667.62281244 | Eh |
| Final Gibbs free energy | -667.67469826 | Eh |
Report data
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