GENERAL INFO
| Title: | PENFLURIDOL_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285841 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C28H28ClF5NO |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C25 | 1.718914 |
| F2 | C26 | 1.340981 |
| F3 | C26 | 1.335018 |
| F4 | C26 | 1.334996 |
| F5 | C35 | 1.338505 |
| F6 | C36 | 1.334904 |
| O7 | C9 | 1.423847 |
| O7 | H51 | 0.958823 |
| N8 | C14 | 1.504489 |
| N8 | C12 | 1.500322 |
| N8 | C13 | 1.497834 |
| N8 | H64 | 1.027299 |
| C9 | C10 | 1.533790 |
| C9 | C11 | 1.533094 |
| C9 | C15 | 1.520334 |
| C10 | C12 | 1.514971 |
| C10 | H37 | 1.091055 |
| C10 | H38 | 1.090332 |
| C11 | C13 | 1.515483 |
| C11 | H39 | 1.092413 |
| C11 | H40 | 1.089404 |
| C12 | H41 | 1.088794 |
| C12 | H42 | 1.088472 |
| C13 | H44 | 1.089444 |
| C13 | H43 | 1.089141 |
| C14 | C16 | 1.517619 |
| C14 | H45 | 1.089272 |
| C14 | H46 | 1.088808 |
| C15 | C19 | 1.391496 |
| C15 | C20 | 1.387575 |
| C16 | C17 | 1.540254 |
| C16 | H48 | 1.093270 |
| C16 | H47 | 1.089540 |
| C17 | C18 | 1.533065 |
| C17 | H50 | 1.095612 |
| C17 | H49 | 1.089983 |
| C18 | C22 | 1.521722 |
| C18 | C23 | 1.520809 |
| C18 | H52 | 1.093716 |
| C19 | C21 | 1.384005 |
| C19 | H53 | 1.081305 |
| C20 | C24 | 1.384485 |
| C20 | H54 | 1.080839 |
| C21 | C26 | 1.515998 |
| C21 | C25 | 1.395707 |
| C22 | C27 | 1.396841 |
| C22 | C29 | 1.392179 |
| C23 | C30 | 1.393459 |
| C23 | C28 | 1.389469 |
| C24 | C25 | 1.384497 |
| C24 | H55 | 1.081000 |
| C27 | C31 | 1.386637 |
| C27 | H56 | 1.084535 |
| C28 | C32 | 1.387978 |
| C28 | H57 | 1.082613 |
| C29 | C33 | 1.388574 |
| C29 | H58 | 1.083899 |
| C30 | C34 | 1.382123 |
| C30 | H59 | 1.084243 |
| C31 | C35 | 1.383041 |
| C31 | H60 | 1.081985 |
| C32 | C36 | 1.378574 |
| C32 | H61 | 1.081292 |
| C33 | C35 | 1.379760 |
| C33 | H62 | 1.081709 |
| C34 | C36 | 1.383033 |
| C34 | H63 | 1.081295 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2173.22944711 | Eh |
| Nuclear Repulsion | 4149.72210305 | Eh |
| Electronic Energy | -6322.95155016 | Eh |
| One Electron Energy | -11208.00383312 | Eh |
| Two Electron Energy | 4885.05228296 | Eh |
| Potential Energy | -4338.80085106 | Eh |
| Kinetic Energy | 2165.57140395 | Eh |
| Virial Ratio | 2.00353627 | |
| Dispersion correction | -0.042001678 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.85560 | 57.92056 | -2.93504 |
| y | 40.42397 | -36.45820 | 3.96576 |
| z | -10.47292 | 9.40810 | -1.06483 |
| μ [Debye] | 12.82931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2173.22944711 | Eh |
| Nuclear Repulsion | 4149.72210305 | Eh |
| Zero point vibrational energy | 0.51954678 | Eh |
| Dispersion correction | -0.042001678 | Eh |
Report data
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