GENERAL INFO
| Title: | /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_1b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200646 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C8H9N2O2 |
| 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 | 1.311540 |
| O1 | H14 | 0.999724 |
| O2 | C9 | 1.197833 |
| N3 | C8 | 1.343308 |
| N3 | C6 | 1.340477 |
| N3 | H15 | 1.011039 |
| C4 | C9 | 1.511649 |
| C4 | C5 | 1.389468 |
| C4 | C6 | 1.375749 |
| C5 | C7 | 1.388936 |
| C5 | H10 | 1.083547 |
| C6 | H11 | 1.080660 |
| C7 | C8 | 1.372676 |
| C7 | H12 | 1.080180 |
| C8 | H13 | 1.080503 |
| C16 | C18 | 1.451904 |
| C16 | N17 | 1.143407 |
| C18 | H21 | 1.088553 |
| C18 | H19 | 1.088544 |
| C18 | H20 | 1.088531 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -570.04715588 | Eh |
| Nuclear Repulsion | 607.72581168 | Eh |
| Electronic Energy | -1177.77296756 | Eh |
| One Electron Energy | -1965.98608576 | Eh |
| Two Electron Energy | 788.21311820 | Eh |
| Potential Energy | -1137.03304120 | Eh |
| Kinetic Energy | 566.98588532 | Eh |
| Virial Ratio | 2.00539920 | |
| Dispersion correction | -0.005391915 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.73617 | -6.47380 | -2.73762 |
| y | -2.68801 | 2.51999 | -0.16802 |
| z | -0.02079 | 0.00470 | -0.01609 |
| μ [Debye] | 6.97169 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -570.04715588 | Eh |
| Final Single Point Energy | -570.06515787 | |
| Nuclear Repulsion | 607.72581168 | Eh |
| Zero point vibrational energy | 0.16571363 | Eh |
| Dispersion correction | -0.005391915 | Eh |
Report data
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