GENERAL INFO
| Title: | /high-field_APCI Cocaine_protonate_C4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495125 |
| 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 | C15 | 1.335165 |
| O1 | C12 | 1.441358 |
| O2 | C16 | 1.438072 |
| O2 | C14 | 1.318457 |
| O3 | C14 | 1.203365 |
| O4 | C15 | 1.216746 |
| N5 | H44 | 1.043466 |
| N5 | C13 | 1.477821 |
| N5 | C6 | 1.497195 |
| N5 | C7 | 1.499408 |
| C6 | H23 | 1.086816 |
| C6 | C8 | 1.533625 |
| C6 | C9 | 1.538495 |
| C7 | C10 | 1.527089 |
| C7 | C11 | 1.541562 |
| C7 | H24 | 1.087954 |
| C8 | H25 | 1.088914 |
| C8 | C12 | 1.563672 |
| C8 | C14 | 1.522395 |
| C9 | H26 | 1.087865 |
| C9 | C10 | 1.542138 |
| C9 | H27 | 1.087998 |
| C10 | H29 | 1.087085 |
| C10 | H28 | 1.088763 |
| C11 | C12 | 1.543696 |
| C11 | H31 | 1.089008 |
| C11 | H30 | 1.087590 |
| C12 | H32 | 1.084981 |
| C13 | H33 | 1.087253 |
| C13 | H35 | 1.087225 |
| C13 | H34 | 1.086740 |
| C15 | C17 | 1.473384 |
| C16 | H38 | 1.088779 |
| C16 | H36 | 1.087615 |
| C16 | H37 | 1.084448 |
| C17 | C18 | 1.393036 |
| C17 | C19 | 1.394169 |
| C18 | H39 | 1.081370 |
| C18 | C20 | 1.382559 |
| C19 | H40 | 1.080862 |
| C19 | C21 | 1.383025 |
| C20 | H41 | 1.081686 |
| C20 | C22 | 1.388073 |
| C21 | H42 | 1.081785 |
| C21 | C22 | 1.388386 |
| C22 | H43 | 1.082433 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1016.61664471417726 | Eh |
| Nuclear Repulsion | 1999.74301895269446 | Eh |
| Electronic Energy | -3016.35966570676510 | Eh |
| One Electron Energy | -5336.89482362830950 | Eh |
| Two Electron Energy | 2320.53515792154440 | Eh |
| Potential Energy | -2028.86224297885565 | Eh |
| Kinetic Energy | 1012.24559826467851 | Eh |
| Virial Ratio | 2.00431816790015 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1016.61664471 | Eh |
| Dispersion correction | -0.02495302 | Eh |
| Final Single Point Energy | -1016.64593962 | Eh |
| Nuclear Repulsion | 1999.74301895 | Eh |
Report data
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