GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3i |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200678 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H12NO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.334594 |
| O1 | H14 | 0.964848 |
| O2 | C9 | 1.194595 |
| N3 | C8 | 1.336466 |
| N3 | C6 | 1.334486 |
| N3 | H15 | 1.067016 |
| C4 | C9 | 1.498526 |
| C4 | C5 | 1.390055 |
| C4 | C6 | 1.379396 |
| C5 | C7 | 1.386226 |
| C5 | H10 | 1.082985 |
| C6 | H11 | 1.082666 |
| C7 | C8 | 1.376301 |
| C7 | H12 | 1.080074 |
| C8 | H13 | 1.081037 |
| O16 | H17 | 0.973104 |
| O16 | H18 | 0.966735 |
| O19 | H21 | 0.957333 |
| O19 | H20 | 0.957021 |
| O22 | H23 | 0.958521 |
| O22 | H24 | 0.958238 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -666.66072020 | Eh |
| Nuclear Repulsion | 698.30688509 | Eh |
| Electronic Energy | -1364.96760530 | Eh |
| One Electron Energy | -2283.28792936 | Eh |
| Two Electron Energy | 918.32032406 | Eh |
| Potential Energy | -1330.73496292 | Eh |
| Kinetic Energy | 664.07424272 | Eh |
| Virial Ratio | 2.00389486 | |
| Dispersion correction | -0.007411152 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.54105 | -13.87371 | 2.66734 |
| y | 4.03429 | -3.41863 | 0.61566 |
| z | -0.19373 | 0.35255 | 0.15881 |
| μ [Debye] | 6.96980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -666.6607202 | Eh |
| Final Single Point Energy | -666.66832922 | |
| Nuclear Repulsion | 698.30688509 | Eh |
| Zero point vibrational energy | 0.19232188 | Eh |
| Dispersion correction | -0.007411152 | Eh |
Report data
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