GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200693 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H10NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.313320 |
| O1 | H14 | 0.998079 |
| O2 | C9 | 1.201653 |
| N3 | C8 | 1.339898 |
| N3 | C6 | 1.336820 |
| N3 | H15 | 1.035198 |
| C4 | C9 | 1.505783 |
| C4 | C5 | 1.389383 |
| C4 | C6 | 1.377460 |
| C5 | C7 | 1.387764 |
| C5 | H10 | 1.083180 |
| C6 | H11 | 1.080626 |
| C7 | C8 | 1.374456 |
| C7 | H12 | 1.080117 |
| C8 | H13 | 1.080777 |
| O16 | H18 | 0.959430 |
| O16 | H17 | 0.957125 |
| O19 | H20 | 0.958099 |
| O19 | H21 | 0.958079 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -590.20372764 | Eh |
| Nuclear Repulsion | 601.71285916 | Eh |
| Electronic Energy | -1191.91658680 | Eh |
| One Electron Energy | -1986.14114393 | Eh |
| Two Electron Energy | 794.22455714 | Eh |
| Potential Energy | -1178.09327760 | Eh |
| Kinetic Energy | 587.88954997 | Eh |
| Virial Ratio | 2.00393642 | |
| Dispersion correction | -0.006169882 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.17631 | -1.49465 | 2.68165 |
| y | -3.94120 | 3.09475 | -0.84646 |
| z | 0.30594 | 0.03901 | 0.34495 |
| μ [Debye] | 7.20130 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -590.20372764 | Eh |
| Nuclear Repulsion | 601.71285916 | Eh |
| Zero point vibrational energy | 0.167474 | Eh |
| Dispersion correction | -0.006169882 | Eh |
Report data
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