GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_1b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200694 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H8NO3 |
| 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 | 1.311473 |
| O1 | H14 | 1.000334 |
| O2 | C9 | 1.200330 |
| N3 | C8 | 1.343335 |
| N3 | C6 | 1.340253 |
| N3 | H15 | 1.011295 |
| C4 | C9 | 1.508753 |
| C4 | C5 | 1.389800 |
| C4 | C6 | 1.375851 |
| C5 | C7 | 1.388733 |
| C5 | H10 | 1.083487 |
| C6 | H11 | 1.080696 |
| C7 | C8 | 1.372867 |
| C7 | H12 | 1.080204 |
| C8 | H13 | 1.080593 |
| O16 | H18 | 0.958898 |
| O16 | H17 | 0.957208 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -513.73480436 | Eh |
| Nuclear Repulsion | 510.44223711 | Eh |
| Electronic Energy | -1024.17704147 | Eh |
| One Electron Energy | -1699.38920603 | Eh |
| Two Electron Energy | 675.21216456 | Eh |
| Potential Energy | -1025.43289161 | Eh |
| Kinetic Energy | 511.69808725 | Eh |
| Virial Ratio | 2.00398031 | |
| Dispersion correction | -0.004981161 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.66613 | -2.90455 | -2.23841 |
| y | -1.15925 | 0.03809 | -1.12115 |
| z | 0.25352 | 0.04809 | 0.30161 |
| μ [Debye] | 6.40939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -513.73480436 | Eh |
| Final Single Point Energy | -513.73978774 | |
| Nuclear Repulsion | 510.44223711 | Eh |
| Zero point vibrational energy | 0.1433376 | Eh |
| Dispersion correction | -0.004981161 | Eh |
Report data
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