GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3k |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200676 |
| 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 | 1.334603 |
| O1 | H14 | 0.964853 |
| O2 | C9 | 1.194591 |
| N3 | C8 | 1.336471 |
| N3 | C6 | 1.334438 |
| N3 | H15 | 1.067098 |
| C4 | C9 | 1.498507 |
| C4 | C5 | 1.390008 |
| C4 | C6 | 1.379400 |
| C5 | C7 | 1.386251 |
| C5 | H10 | 1.082992 |
| C6 | H11 | 1.082612 |
| C7 | C8 | 1.376303 |
| C7 | H12 | 1.080068 |
| C8 | H13 | 1.081017 |
| O16 | H17 | 0.973145 |
| O16 | H18 | 0.966785 |
| O19 | H20 | 0.958520 |
| O19 | H21 | 0.958253 |
| O22 | H24 | 0.957366 |
| O22 | H23 | 0.957036 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -666.66093894 | Eh |
| Nuclear Repulsion | 696.72682378 | Eh |
| Electronic Energy | -1363.38776272 | Eh |
| One Electron Energy | -2280.17470710 | Eh |
| Two Electron Energy | 916.78694438 | Eh |
| Potential Energy | -1330.73578565 | Eh |
| Kinetic Energy | 664.07484671 | Eh |
| Virial Ratio | 2.00389428 | |
| Dispersion correction | -0.007410233 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.75828 | -14.06318 | 2.69510 |
| y | -2.98276 | 2.52514 | -0.45763 |
| z | 0.16764 | 0.04458 | 0.21222 |
| μ [Debye] | 6.96936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -666.66093894 | Eh |
| Final Single Point Energy | -666.66832912 | |
| Nuclear Repulsion | 696.72682378 | Eh |
| Zero point vibrational energy | 0.19231861 | Eh |
| Dispersion correction | -0.007410233 | Eh |
Report data
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