GENERAL INFO
| Title: | /high-field_APCI Heroin_protonate_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495126 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C21H24NO5 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.461829 |
| O1 | C18 | 1.301427 |
| O2 | C16 | 1.414656 |
| O2 | C24 | 1.358675 |
| O3 | C22 | 1.366488 |
| O3 | C26 | 1.379558 |
| O4 | C24 | 1.199044 |
| O5 | C26 | 1.189104 |
| N6 | C14 | 1.449692 |
| N6 | C20 | 1.451907 |
| N6 | C9 | 1.445880 |
| C7 | C12 | 1.576066 |
| C7 | C8 | 1.534440 |
| C7 | C11 | 1.522386 |
| C7 | C10 | 1.555094 |
| C8 | H28 | 1.089929 |
| C8 | C17 | 1.534561 |
| C8 | C9 | 1.559693 |
| C9 | H29 | 1.091482 |
| C9 | C13 | 1.554174 |
| C10 | C16 | 1.537761 |
| C10 | H30 | 1.084651 |
| C11 | H31 | 1.093478 |
| C11 | C14 | 1.532234 |
| C11 | H32 | 1.091578 |
| C12 | C15 | 1.463957 |
| C12 | C18 | 1.464810 |
| C12 | C19 | 1.616098 |
| C13 | H33 | 1.091728 |
| C13 | H34 | 1.089749 |
| C13 | C15 | 1.496106 |
| C14 | H36 | 1.089231 |
| C14 | H35 | 1.094429 |
| C15 | C21 | 1.355767 |
| C16 | H37 | 1.087522 |
| C16 | C19 | 1.539635 |
| C17 | H51 | 1.087809 |
| C17 | H38 | 1.087180 |
| C17 | C19 | 1.530777 |
| C18 | C22 | 1.391540 |
| C19 | H39 | 1.079809 |
| C20 | H41 | 1.089262 |
| C20 | H42 | 1.089735 |
| C20 | H40 | 1.099563 |
| C21 | H43 | 1.081940 |
| C21 | C23 | 1.419385 |
| C22 | C23 | 1.376242 |
| C23 | H44 | 1.084226 |
| C24 | C25 | 1.492956 |
| C25 | H47 | 1.089270 |
| C25 | H45 | 1.084790 |
| C25 | H46 | 1.088681 |
| C26 | C27 | 1.492541 |
| C27 | H49 | 1.089317 |
| C27 | H50 | 1.084869 |
| C27 | H48 | 1.089603 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1245.41198081043467 | Eh |
| Nuclear Repulsion | 2874.87044312082571 | Eh |
| Electronic Energy | -4120.28242304897503 | Eh |
| One Electron Energy | -7389.77006408231409 | Eh |
| Two Electron Energy | 3269.48764103333860 | Eh |
| Potential Energy | -2485.56459787859012 | Eh |
| Kinetic Energy | 1240.15261706815545 | Eh |
| Virial Ratio | 2.00424090041007 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1245.41198081 | Eh |
| Dispersion correction | -0.03327122 | Eh |
| Final Single Point Energy | -1245.45545167 | Eh |
| Nuclear Repulsion | 2874.87044312 | Eh |
Report data
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