GENERAL INFO
| Title: | /high-field_APCI Cocaine_protonate_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495124 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C17H22NO4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.418189 |
| O1 | C15 | 1.352597 |
| O2 | C14 | 1.307486 |
| O2 | C16 | 1.441540 |
| O3 | C14 | 1.214892 |
| O4 | C15 | 1.204945 |
| N5 | C13 | 1.478872 |
| N5 | H44 | 1.038056 |
| N5 | C6 | 1.506456 |
| N5 | C7 | 1.505275 |
| C6 | H23 | 1.088465 |
| C6 | C8 | 1.539269 |
| C6 | C9 | 1.532928 |
| C7 | C10 | 1.534945 |
| C7 | H24 | 1.088208 |
| C7 | C11 | 1.527155 |
| C8 | H25 | 1.089754 |
| C8 | C12 | 1.548565 |
| C8 | C14 | 1.522826 |
| C9 | C10 | 1.547149 |
| C9 | H27 | 1.088051 |
| C9 | H26 | 1.088231 |
| C10 | H29 | 1.088084 |
| C10 | H28 | 1.088175 |
| C11 | H31 | 1.090125 |
| C11 | C12 | 1.530967 |
| C11 | H30 | 1.088209 |
| C12 | H32 | 1.089804 |
| C13 | H34 | 1.086498 |
| C13 | H35 | 1.087335 |
| C13 | H33 | 1.087148 |
| C15 | C17 | 1.478333 |
| C16 | H36 | 1.084215 |
| C16 | H38 | 1.087415 |
| C16 | H37 | 1.087739 |
| C17 | C19 | 1.392766 |
| C17 | C18 | 1.392741 |
| C18 | C20 | 1.382801 |
| C18 | H39 | 1.081787 |
| C19 | H40 | 1.080691 |
| C19 | C21 | 1.383819 |
| C20 | H41 | 1.081849 |
| C20 | C22 | 1.388125 |
| C21 | H42 | 1.081885 |
| C21 | C22 | 1.387811 |
| C22 | H43 | 1.082454 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1016.62064095569292 | Eh |
| Nuclear Repulsion | 1972.85010719507932 | Eh |
| Electronic Energy | -2989.47074888530187 | Eh |
| One Electron Energy | -5283.41981971802761 | Eh |
| Two Electron Energy | 2293.94907083272574 | Eh |
| Potential Energy | -2028.86826006738738 | Eh |
| Kinetic Energy | 1012.24761911169458 | Eh |
| Virial Ratio | 2.00432011077273 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1016.62064096 | Eh |
| Dispersion correction | -0.02384374 | Eh |
| Final Single Point Energy | -1016.64918205 | Eh |
| Nuclear Repulsion | 1972.8501072 | Eh |
Report data
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