GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200692 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H10NO4 |
| 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 | 1.332934 |
| O1 | H14 | 0.965058 |
| O2 | C9 | 1.193963 |
| N3 | C8 | 1.338093 |
| N3 | C6 | 1.335131 |
| N3 | H15 | 1.051580 |
| C4 | C9 | 1.500284 |
| C4 | C5 | 1.390204 |
| C4 | C6 | 1.378380 |
| C5 | C7 | 1.386608 |
| C5 | H10 | 1.083129 |
| C6 | H11 | 1.080619 |
| C7 | C8 | 1.375679 |
| C7 | H12 | 1.080093 |
| C8 | H13 | 1.080962 |
| O16 | H17 | 0.977887 |
| O16 | H18 | 0.956286 |
| O19 | H20 | 0.957465 |
| O19 | H21 | 0.957435 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -590.20179772 | Eh |
| Nuclear Repulsion | 591.68820127 | Eh |
| Electronic Energy | -1181.88999898 | Eh |
| One Electron Energy | -1965.86075728 | Eh |
| Two Electron Energy | 783.97075830 | Eh |
| Potential Energy | -1178.09455407 | Eh |
| Kinetic Energy | 587.89275636 | Eh |
| Virial Ratio | 2.00392766 | |
| Dispersion correction | -0.005812905 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.97707 | -11.98379 | 2.99328 |
| y | 0.92317 | -0.56747 | 0.35570 |
| z | 0.14570 | -0.01124 | 0.13446 |
| μ [Debye] | 7.66947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -590.20179772 | Eh |
| Final Single Point Energy | -590.20771793 | |
| Nuclear Repulsion | 591.68820127 | Eh |
| Zero point vibrational energy | 0.16766927 | Eh |
| Dispersion correction | -0.005812905 | Eh |
Report data
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