GENERAL INFO
| Title: | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_1b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200673 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C7H10NO3 |
| 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 | 1.309263 |
| O1 | H14 | 1.006351 |
| O2 | C9 | 1.200078 |
| N3 | C8 | 1.343292 |
| N3 | C6 | 1.340383 |
| N3 | H15 | 1.011196 |
| C4 | C9 | 1.510099 |
| C4 | C5 | 1.389780 |
| C4 | C6 | 1.375706 |
| C5 | C7 | 1.388813 |
| C5 | H10 | 1.083482 |
| C6 | H11 | 1.080626 |
| C7 | C8 | 1.372771 |
| C7 | H12 | 1.080199 |
| C8 | H13 | 1.080562 |
| C16 | O20 | 1.430082 |
| C16 | H19 | 1.090103 |
| C16 | H18 | 1.090026 |
| C16 | H17 | 1.086557 |
| O20 | H21 | 0.955856 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -553.03333219 | Eh |
| Nuclear Repulsion | 592.27647026 | Eh |
| Electronic Energy | -1145.30980245 | Eh |
| One Electron Energy | -1914.23695315 | Eh |
| Two Electron Energy | 768.92715070 | Eh |
| Potential Energy | -1103.81160951 | Eh |
| Kinetic Energy | 550.77827732 | Eh |
| Virial Ratio | 2.00409431 | |
| Dispersion correction | -0.005933937 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.58463 | -9.44677 | -2.86214 |
| y | -0.11077 | -1.21530 | -1.32607 |
| z | 0.04695 | -0.02490 | 0.02205 |
| μ [Debye] | 8.01806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -553.03333219 | Eh |
| Final Single Point Energy | -553.04029338 | |
| Nuclear Repulsion | 592.27647026 | Eh |
| Zero point vibrational energy | 0.17207353 | Eh |
| Dispersion correction | -0.005933937 | Eh |
Report data
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