GENERAL INFO
| Title: | quinaldic-acid_H2O_1_ACN_1_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280355 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H13N2O3 |
| 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 | 1.418034 |
| C1 | C2 | 1.366349 |
| C1 | H17 | 1.083104 |
| C2 | C3 | 1.410345 |
| C2 | H7 | 1.082313 |
| C3 | C4 | 1.413020 |
| C3 | N15 | 1.364624 |
| C4 | C5 | 1.419336 |
| C4 | C8 | 1.408545 |
| C5 | C6 | 1.363753 |
| C5 | H9 | 1.083313 |
| C6 | H10 | 1.082657 |
| C8 | C11 | 1.375743 |
| C8 | H13 | 1.084297 |
| C11 | C12 | 1.393211 |
| C11 | H14 | 1.079816 |
| C12 | C18 | 1.517058 |
| C12 | N15 | 1.325639 |
| N15 | H16 | 1.037930 |
| C18 | O20 | 1.305659 |
| C18 | O19 | 1.206839 |
| O20 | H21 | 1.002133 |
| N22 | C23 | 1.144968 |
| C23 | C24 | 1.458002 |
| C24 | H26 | 1.089834 |
| C24 | H27 | 1.089828 |
| C24 | H25 | 1.089802 |
| O28 | H29 | 0.963741 |
| O28 | H30 | 0.959653 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -800.65103305 | Eh |
| Nuclear Repulsion | 1092.13723413 | Eh |
| Electronic Energy | -1892.78826718 | Eh |
| One Electron Energy | -3238.79928919 | Eh |
| Two Electron Energy | 1346.01102201 | Eh |
| Potential Energy | -1598.02414156 | Eh |
| Kinetic Energy | 797.37310852 | Eh |
| Virial Ratio | 2.00411090 | |
| Dispersion correction | -0.060033806 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.12751 | 4.66512 | -0.46239 |
| y | -3.61021 | 3.48033 | -0.12988 |
| z | -0.29669 | -0.01593 | -0.31262 |
| μ [Debye] | 1.45661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -800.65103305 | Eh |
| Final Single Point Energy | -800.71107463 | |
| Nuclear Repulsion | 1092.13723413 | Eh |
| Zero point vibrational energy | 0.23700542 | Eh |
| Dispersion correction | -0.060033806 | Eh |
| Total enthalpy | -800.4548429 | Eh |
| Final Gibbs free energy | -800.52024052 | Eh |
Report data
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