GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200686 |
| 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 | 1.314237 |
| O1 | H14 | 0.996814 |
| O2 | C9 | 1.202390 |
| N3 | C8 | 1.338366 |
| N3 | C6 | 1.335303 |
| N3 | H15 | 1.049030 |
| C4 | C9 | 1.504287 |
| C4 | C5 | 1.389227 |
| C4 | C6 | 1.378139 |
| C5 | C7 | 1.387241 |
| C5 | H10 | 1.083056 |
| C6 | H11 | 1.080594 |
| C7 | C8 | 1.375208 |
| C7 | H12 | 1.080091 |
| C8 | H13 | 1.080858 |
| O16 | H17 | 0.977065 |
| O16 | H18 | 0.956205 |
| O19 | H20 | 0.957364 |
| O19 | H21 | 0.957335 |
| O22 | H23 | 0.959743 |
| O22 | H24 | 0.957052 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -666.66632950 | Eh |
| Nuclear Repulsion | 688.04212162 | Eh |
| Electronic Energy | -1354.70845112 | Eh |
| One Electron Energy | -2263.12132227 | Eh |
| Two Electron Energy | 908.41287115 | Eh |
| Potential Energy | -1330.73704399 | Eh |
| Kinetic Energy | 664.07071450 | Eh |
| Virial Ratio | 2.00390864 | |
| Dispersion correction | -0.006930769 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.13324 | 7.34912 | -2.78413 |
| y | 4.52537 | -4.16262 | 0.36274 |
| z | -0.25547 | -0.02885 | -0.28432 |
| μ [Debye] | 7.17300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -666.6663295 | Eh |
| Final Single Point Energy | -666.67355321 | |
| Nuclear Repulsion | 688.04212162 | Eh |
| Zero point vibrational energy | 0.19216803 | Eh |
| Dispersion correction | -0.006930769 | Eh |
Report data
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