GENERAL INFO
| Title: | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2d |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200690 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H10NO4 |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.333989 |
| O1 | H14 | 0.965042 |
| O2 | C9 | 1.193985 |
| N3 | C8 | 1.337802 |
| N3 | C6 | 1.335713 |
| N3 | H15 | 1.046247 |
| C4 | C9 | 1.499570 |
| C4 | C5 | 1.390258 |
| C4 | C6 | 1.378488 |
| C5 | C7 | 1.386607 |
| C5 | H10 | 1.083114 |
| C6 | H11 | 1.082540 |
| C7 | C8 | 1.375592 |
| C7 | H12 | 1.080086 |
| C8 | H13 | 1.080783 |
| O16 | H18 | 0.971393 |
| O16 | H17 | 0.955619 |
| O19 | H20 | 0.958636 |
| O19 | H21 | 0.958636 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -590.20024503 | Eh |
| Nuclear Repulsion | 605.41547724 | Eh |
| Electronic Energy | -1195.61572226 | Eh |
| One Electron Energy | -1993.10830093 | Eh |
| Two Electron Energy | 797.49257867 | Eh |
| Potential Energy | -1178.08694049 | Eh |
| Kinetic Energy | 587.88669546 | Eh |
| Virial Ratio | 2.00393537 | |
| Dispersion correction | -0.006599478 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.74566 | -9.26909 | 2.47657 |
| y | 0.21925 | 0.08912 | 0.30837 |
| z | 0.05352 | -0.03931 | 0.01421 |
| μ [Debye] | 6.34367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -590.20024503 | Eh |
| Nuclear Repulsion | 605.41547724 | Eh |
| Zero point vibrational energy | 0.16776387 | Eh |
| Dispersion correction | -0.006599478 | Eh |
Report data
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