GENERAL INFO
| Title: | quinaldic-acid_H2O_0_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280361 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C10H8NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.418510 |
| C1 | C2 | 1.366999 |
| C1 | H17 | 1.083112 |
| C2 | C3 | 1.407798 |
| C2 | H7 | 1.083579 |
| C3 | C4 | 1.416107 |
| C3 | N15 | 1.363056 |
| C4 | C5 | 1.420071 |
| C4 | C8 | 1.406770 |
| C5 | C6 | 1.363480 |
| C5 | H9 | 1.083198 |
| C6 | H10 | 1.082548 |
| C8 | C11 | 1.380677 |
| C8 | H13 | 1.084319 |
| C11 | C12 | 1.386847 |
| C11 | H14 | 1.080281 |
| C12 | C18 | 1.509588 |
| C12 | N15 | 1.328907 |
| N15 | H16 | 1.019286 |
| C18 | O20 | 1.323100 |
| C18 | O19 | 1.199870 |
| O20 | H21 | 0.968756 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -591.27407373 | Eh |
| Nuclear Repulsion | 730.57481666 | Eh |
| Electronic Energy | -1321.84889038 | Eh |
| One Electron Energy | -2235.15012679 | Eh |
| Two Electron Energy | 913.30123640 | Eh |
| Potential Energy | -1179.94777836 | Eh |
| Kinetic Energy | 588.67370464 | Eh |
| Virial Ratio | 2.00441734 | |
| Dispersion correction | -0.049211136 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.14370 | 5.64861 | -0.49509 |
| y | 1.44503 | -0.88549 | 0.55954 |
| z | -0.00038 | 0.00035 | -0.00003 |
| μ [Debye] | 1.89904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -591.27407373 | Eh |
| Nuclear Repulsion | 730.57481666 | Eh |
| Zero point vibrational energy | 0.16609911 | Eh |
| Dispersion correction | -0.049211136 | Eh |
Report data
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