GENERAL INFO
| Title: | quinaldic-acid_H2O_1_ACN_0_b_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280356 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C10H10NO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.419064 |
| C1 | C2 | 1.365933 |
| C1 | H17 | 1.083122 |
| C2 | C3 | 1.410675 |
| C2 | H7 | 1.082116 |
| C3 | C4 | 1.415441 |
| C3 | N15 | 1.363145 |
| C4 | C5 | 1.420118 |
| C4 | C8 | 1.405956 |
| C5 | C6 | 1.363000 |
| C5 | H9 | 1.083241 |
| C6 | H10 | 1.082631 |
| C8 | C11 | 1.378190 |
| C8 | H13 | 1.084230 |
| C11 | C12 | 1.390715 |
| C11 | H14 | 1.079901 |
| C12 | C18 | 1.509054 |
| C12 | N15 | 1.327897 |
| N15 | H16 | 1.039444 |
| C18 | O20 | 1.326202 |
| C18 | O19 | 1.200447 |
| O20 | H21 | 0.968200 |
| O22 | H24 | 0.962327 |
| O22 | H23 | 0.960057 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -667.77222134 | Eh |
| Nuclear Repulsion | 855.16644340 | Eh |
| Electronic Energy | -1522.93866474 | Eh |
| One Electron Energy | -2588.63363695 | Eh |
| Two Electron Energy | 1065.69497221 | Eh |
| Potential Energy | -1332.64701429 | Eh |
| Kinetic Energy | 664.87479295 | Eh |
| Virial Ratio | 2.00435786 | |
| Dispersion correction | -0.052584098 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.30777 | -4.17285 | 0.13492 |
| y | 3.32091 | -3.39529 | -0.07438 |
| z | 0.44149 | -0.11580 | 0.32568 |
| μ [Debye] | 0.91577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -667.77222134 | Eh |
| Nuclear Repulsion | 855.1664434 | Eh |
| Zero point vibrational energy | 0.19017425 | Eh |
| Dispersion correction | -0.052584098 | Eh |
Report data
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