GENERAL INFO
| Title: | quinaldic-acid_H2O_3_ACN_0_b_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280351 |
| 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 | 1.417924 |
| C1 | C2 | 1.366423 |
| C1 | H17 | 1.083112 |
| C2 | C3 | 1.410301 |
| C2 | H7 | 1.082330 |
| C3 | C4 | 1.412768 |
| C3 | N15 | 1.364956 |
| C4 | C5 | 1.419247 |
| C4 | C8 | 1.408663 |
| C5 | C6 | 1.363806 |
| C5 | H9 | 1.083316 |
| C6 | H10 | 1.082659 |
| C8 | C11 | 1.375464 |
| C8 | H13 | 1.084307 |
| C11 | C12 | 1.393466 |
| C11 | H14 | 1.079783 |
| C12 | C18 | 1.517621 |
| C12 | N15 | 1.325485 |
| N15 | H16 | 1.037857 |
| C18 | O20 | 1.299934 |
| C18 | O19 | 1.210653 |
| O20 | H21 | 1.022192 |
| O22 | H24 | 0.963851 |
| O22 | H23 | 0.959698 |
| O25 | H27 | 0.975749 |
| O25 | H26 | 0.959072 |
| O28 | H30 | 0.959634 |
| O28 | H29 | 0.959322 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -820.76440352 | Eh |
| Nuclear Repulsion | 1067.13145035 | Eh |
| Electronic Energy | -1887.89585387 | Eh |
| One Electron Energy | -3221.43994477 | Eh |
| Two Electron Energy | 1333.54409090 | Eh |
| Potential Energy | -1638.26523884 | Eh |
| Kinetic Energy | 817.50083532 | Eh |
| Virial Ratio | 2.00399213 | |
| Dispersion correction | -0.056543209 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.04373 | 8.43413 | -0.60961 |
| y | 1.41019 | -1.73693 | -0.32674 |
| z | -1.39070 | 1.16263 | -0.22806 |
| μ [Debye] | 1.85115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -820.76440352 | Eh |
| Final Single Point Energy | -820.82293785 | |
| Nuclear Repulsion | 1067.13145035 | Eh |
| Zero point vibrational energy | 0.23832919 | Eh |
| Dispersion correction | -0.056543209 | Eh |
| Total enthalpy | -820.56383716 | Eh |
| Final Gibbs free energy | -820.62730163 | Eh |
Report data
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