GENERAL INFO
| Title: | /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_1a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200647 |
| 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 | 1.332690 |
| O1 | H14 | 0.965111 |
| O2 | C9 | 1.193899 |
| N3 | C8 | 1.338357 |
| N3 | C6 | 1.335360 |
| N3 | H15 | 1.042605 |
| C4 | C9 | 1.500603 |
| C4 | C5 | 1.390286 |
| C4 | C6 | 1.378113 |
| C5 | C7 | 1.386778 |
| C5 | H10 | 1.083172 |
| C6 | H11 | 1.080639 |
| C7 | C8 | 1.375385 |
| C7 | H12 | 1.080092 |
| C8 | H13 | 1.080945 |
| C16 | C18 | 1.451290 |
| C16 | N17 | 1.144666 |
| C18 | H21 | 1.088744 |
| C18 | H20 | 1.088736 |
| C18 | H19 | 1.088727 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -570.06530925 | Eh |
| Nuclear Repulsion | 609.35357949 | Eh |
| Electronic Energy | -1179.41888874 | Eh |
| One Electron Energy | -1968.36911267 | Eh |
| Two Electron Energy | 788.95022393 | Eh |
| Potential Energy | -1137.35902135 | Eh |
| Kinetic Energy | 567.29371211 | Eh |
| Virial Ratio | 2.00488565 | |
| Dispersion correction | -0.005604885 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.96742 | 7.21030 | -1.75712 |
| y | 8.16284 | -6.21891 | 1.94393 |
| z | 4.39152 | -3.47669 | 0.91483 |
| μ [Debye] | 7.05469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -570.06530925 | Eh |
| Final Single Point Energy | -570.07334914 | |
| Nuclear Repulsion | 609.35357949 | Eh |
| Zero point vibrational energy | 0.16560013 | Eh |
| Dispersion correction | -0.005604885 | Eh |
Report data
This HTML file
