GENERAL INFO
| Title: | quinaldic-acid_H2O_2_ACN_0_c_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280353 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C10H12NO4 |
| 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 | 1.417177 |
| C1 | C2 | 1.367418 |
| C1 | H17 | 1.083072 |
| C2 | C3 | 1.407608 |
| C2 | H7 | 1.083540 |
| C3 | C4 | 1.413588 |
| C3 | N15 | 1.364430 |
| C4 | C5 | 1.419057 |
| C4 | C8 | 1.410199 |
| C5 | C6 | 1.364342 |
| C5 | H9 | 1.083280 |
| C6 | H10 | 1.082562 |
| C8 | C11 | 1.377416 |
| C8 | H13 | 1.084366 |
| C11 | C12 | 1.389877 |
| C11 | H14 | 1.080253 |
| C12 | C18 | 1.517651 |
| C12 | N15 | 1.325453 |
| N15 | H16 | 1.020584 |
| C18 | O20 | 1.297087 |
| C18 | O19 | 1.210347 |
| O20 | H21 | 1.027516 |
| O22 | H24 | 0.976055 |
| O22 | H23 | 0.959665 |
| O25 | H26 | 0.959642 |
| O25 | H27 | 0.959304 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -744.26978406 | Eh |
| Nuclear Repulsion | 925.11711790 | Eh |
| Electronic Energy | -1669.38690195 | Eh |
| One Electron Energy | -2833.36143722 | Eh |
| Two Electron Energy | 1163.97453527 | Eh |
| Potential Energy | -1485.55444610 | Eh |
| Kinetic Energy | 741.28466204 | Eh |
| Virial Ratio | 2.00402696 | |
| Dispersion correction | -0.053149212 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.71232 | -8.64832 | 0.06400 |
| y | 1.43409 | -0.97154 | 0.46255 |
| z | -1.01176 | 0.52093 | -0.49083 |
| μ [Debye] | 1.72199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -744.26978406 | Eh |
| Final Single Point Energy | -744.32299096 | |
| Nuclear Repulsion | 925.1171179 | Eh |
| Zero point vibrational energy | 0.2139992 | Eh |
| Dispersion correction | -0.053149212 | Eh |
| Total enthalpy | -744.09154774 | Eh |
| Final Gibbs free energy | -744.15213094 | Eh |
Report data
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