GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200682 |
| 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 | 1.307667 |
| O1 | H14 | 1.015873 |
| O2 | C9 | 1.202948 |
| N3 | C8 | 1.340044 |
| N3 | C6 | 1.337090 |
| N3 | H15 | 1.034054 |
| C4 | C9 | 1.508682 |
| C4 | C5 | 1.388936 |
| C4 | C6 | 1.377312 |
| C5 | C7 | 1.388107 |
| C5 | H10 | 1.083224 |
| C6 | H11 | 1.080625 |
| C7 | C8 | 1.374207 |
| C7 | H12 | 1.080122 |
| C8 | H13 | 1.080700 |
| O16 | H17 | 0.973482 |
| O16 | H18 | 0.957754 |
| O19 | H21 | 0.957098 |
| O19 | H20 | 0.956749 |
| O22 | H23 | 0.958010 |
| O22 | H24 | 0.957981 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -666.66292949 | Eh |
| Nuclear Repulsion | 683.78789822 | Eh |
| Electronic Energy | -1350.45082771 | Eh |
| One Electron Energy | -2254.95454720 | Eh |
| Two Electron Energy | 904.50371949 | Eh |
| Potential Energy | -1330.73685866 | Eh |
| Kinetic Energy | 664.07392917 | Eh |
| Virial Ratio | 2.00389866 | |
| Dispersion correction | -0.006817790 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.93579 | 5.19892 | 2.26313 |
| y | 6.49253 | -4.78311 | 1.70942 |
| z | 0.86907 | -0.22794 | 0.64113 |
| μ [Debye] | 7.39087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -666.66292949 | Eh |
| Final Single Point Energy | -666.66982318 | |
| Nuclear Repulsion | 683.78789822 | Eh |
| Zero point vibrational energy | 0.19187373 | Eh |
| Dispersion correction | -0.006817790 | Eh |
Report data
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