GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2g |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200687 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H10NO4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.306328 |
| O1 | H14 | 1.014993 |
| O2 | C9 | 1.201311 |
| N3 | C8 | 1.343413 |
| N3 | C6 | 1.340395 |
| N3 | H15 | 1.011018 |
| C4 | C9 | 1.511356 |
| C4 | C5 | 1.389373 |
| C4 | C6 | 1.375632 |
| C5 | C7 | 1.389043 |
| C5 | H10 | 1.083512 |
| C6 | H11 | 1.080687 |
| C7 | C8 | 1.372599 |
| C7 | H12 | 1.080185 |
| C8 | H13 | 1.080492 |
| O16 | H17 | 0.973134 |
| O16 | H18 | 0.955965 |
| O19 | H21 | 0.956844 |
| O19 | H20 | 0.956820 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -590.19462518 | Eh |
| Nuclear Repulsion | 587.42479928 | Eh |
| Electronic Energy | -1177.61942446 | Eh |
| One Electron Energy | -1957.98453461 | Eh |
| Two Electron Energy | 780.36511015 | Eh |
| Potential Energy | -1178.07934342 | Eh |
| Kinetic Energy | 587.88471825 | Eh |
| Virial Ratio | 2.00392918 | |
| Dispersion correction | -0.005582016 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.54874 | 9.49200 | 1.94326 |
| y | -2.13047 | 0.51512 | -1.61535 |
| z | -0.05847 | 0.01045 | -0.04802 |
| μ [Debye] | 6.42422 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -590.19462518 | Eh |
| Final Single Point Energy | -590.20020667 | |
| Nuclear Repulsion | 587.42479928 | Eh |
| Zero point vibrational energy | 0.16727568 | Eh |
| Dispersion correction | -0.005582016 | Eh |
Report data
This HTML file
