GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3d |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200683 |
| 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 | 1.298960 |
| O1 | H14 | 1.028566 |
| O2 | C9 | 1.208711 |
| N3 | C8 | 1.340036 |
| N3 | C6 | 1.336524 |
| N3 | H15 | 1.035215 |
| C4 | C9 | 1.508163 |
| C4 | C5 | 1.388962 |
| C4 | C6 | 1.377709 |
| C5 | C7 | 1.388078 |
| C5 | H10 | 1.082966 |
| C6 | H11 | 1.080617 |
| C7 | C8 | 1.374268 |
| C7 | H12 | 1.080111 |
| C8 | H13 | 1.080761 |
| O16 | H18 | 0.982693 |
| O16 | H17 | 0.956589 |
| O19 | H21 | 0.958097 |
| O19 | H20 | 0.958082 |
| O22 | H23 | 0.965188 |
| O22 | H24 | 0.956377 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -666.66570288 | Eh |
| Nuclear Repulsion | 705.79502131 | Eh |
| Electronic Energy | -1372.46072419 | Eh |
| One Electron Energy | -2298.28150863 | Eh |
| Two Electron Energy | 925.82078443 | Eh |
| Potential Energy | -1330.73505171 | Eh |
| Kinetic Energy | 664.06934882 | Eh |
| Virial Ratio | 2.00390976 | |
| Dispersion correction | -0.007621598 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.74735 | 2.98894 | 3.73629 |
| y | -3.15015 | 2.80876 | -0.34139 |
| z | -0.07427 | 0.06433 | -0.00994 |
| μ [Debye] | 9.53650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -666.66570288 | Eh |
| Final Single Point Energy | -666.67338306 | |
| Nuclear Repulsion | 705.79502131 | Eh |
| Zero point vibrational energy | 0.19303431 | Eh |
| Dispersion correction | -0.007621598 | Eh |
Report data
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