GENERAL INFO
| Title: | quinaldic-acid_H2O_3_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280352 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C10H14NO5 |
| 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 | 1.417938 |
| C1 | C2 | 1.366198 |
| C1 | H17 | 1.083145 |
| C2 | C3 | 1.412067 |
| C2 | H7 | 1.082130 |
| C3 | C4 | 1.413578 |
| C3 | N15 | 1.364609 |
| C4 | C5 | 1.419288 |
| C4 | C8 | 1.408351 |
| C5 | C6 | 1.363443 |
| C5 | H9 | 1.083338 |
| C6 | H10 | 1.082712 |
| C8 | C11 | 1.374781 |
| C8 | H13 | 1.084268 |
| C11 | C12 | 1.394306 |
| C11 | H14 | 1.079725 |
| C12 | C18 | 1.514741 |
| C12 | N15 | 1.324500 |
| N15 | H16 | 1.051167 |
| C18 | O20 | 1.310510 |
| C18 | O19 | 1.206721 |
| O20 | H21 | 0.998597 |
| O22 | H23 | 0.971443 |
| O22 | H24 | 0.959383 |
| O25 | H26 | 0.960696 |
| O25 | H27 | 0.959994 |
| O28 | H29 | 0.960738 |
| O28 | H30 | 0.960481 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -820.76591107 | Eh |
| Nuclear Repulsion | 1087.48730762 | Eh |
| Electronic Energy | -1908.25321869 | Eh |
| One Electron Energy | -3262.38597865 | Eh |
| Two Electron Energy | 1354.13275996 | Eh |
| Potential Energy | -1638.26490154 | Eh |
| Kinetic Energy | 817.49899047 | Eh |
| Virial Ratio | 2.00399624 | |
| Dispersion correction | -0.057125196 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.56223 | 0.48543 | -0.07680 |
| y | 8.53088 | -7.61433 | 0.91655 |
| z | 1.53243 | -1.31107 | 0.22136 |
| μ [Debye] | 2.40460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -820.76591107 | Eh |
| Final Single Point Energy | -820.82303506 | |
| Nuclear Repulsion | 1087.48730762 | Eh |
| Zero point vibrational energy | 0.23882394 | Eh |
| Dispersion correction | -0.057125196 | Eh |
| Total enthalpy | -820.5636225 | Eh |
| Final Gibbs free energy | -820.63024411 | Eh |
Report data
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