GENERAL INFO
| Title: | PENFLURIDOL_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285840 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C28H28ClF5NO |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C25 | 1.719281 |
| F2 | C26 | 1.348592 |
| F3 | C26 | 1.333151 |
| F4 | C26 | 1.333036 |
| F5 | C35 | 1.333022 |
| F6 | C36 | 1.334891 |
| O7 | C9 | 1.418122 |
| O7 | H51 | 0.959247 |
| N8 | C14 | 1.500545 |
| N8 | C13 | 1.498530 |
| N8 | C12 | 1.495271 |
| N8 | H64 | 1.028097 |
| C9 | C10 | 1.536223 |
| C9 | C11 | 1.530940 |
| C9 | C15 | 1.522888 |
| C10 | C12 | 1.517713 |
| C10 | H37 | 1.091291 |
| C10 | H38 | 1.090444 |
| C11 | C13 | 1.514835 |
| C11 | H39 | 1.091392 |
| C11 | H40 | 1.089767 |
| C12 | H41 | 1.089506 |
| C12 | H42 | 1.086924 |
| C13 | H44 | 1.089394 |
| C13 | H43 | 1.088895 |
| C14 | C16 | 1.523752 |
| C14 | H45 | 1.090498 |
| C14 | H46 | 1.090237 |
| C15 | C19 | 1.389032 |
| C15 | C20 | 1.388426 |
| C16 | C17 | 1.533704 |
| C16 | H48 | 1.092524 |
| C16 | H47 | 1.091812 |
| C17 | C18 | 1.538152 |
| C17 | H50 | 1.093412 |
| C17 | H49 | 1.090494 |
| C18 | C23 | 1.522066 |
| C18 | C22 | 1.519357 |
| C18 | H52 | 1.094688 |
| C19 | C21 | 1.384947 |
| C19 | H53 | 1.079960 |
| C20 | C24 | 1.384029 |
| C20 | H54 | 1.081793 |
| C21 | C26 | 1.514788 |
| C21 | C25 | 1.394505 |
| C22 | C29 | 1.396218 |
| C22 | C27 | 1.395737 |
| C23 | C28 | 1.391573 |
| C23 | C30 | 1.389819 |
| C24 | C25 | 1.385227 |
| C24 | H55 | 1.081114 |
| C27 | C31 | 1.389299 |
| C27 | H56 | 1.083213 |
| C28 | C32 | 1.383904 |
| C28 | H57 | 1.083338 |
| C29 | C33 | 1.385035 |
| C29 | H58 | 1.084052 |
| C30 | C34 | 1.386083 |
| C30 | H59 | 1.084060 |
| C31 | C35 | 1.381344 |
| C31 | H60 | 1.081779 |
| C32 | C36 | 1.382234 |
| C32 | H61 | 1.081289 |
| C33 | C35 | 1.383318 |
| C33 | H62 | 1.081918 |
| C34 | C36 | 1.379762 |
| C34 | H63 | 1.081267 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2173.22812717 | Eh |
| Nuclear Repulsion | 4274.85182709 | Eh |
| Electronic Energy | -6448.07995426 | Eh |
| One Electron Energy | -11458.04764579 | Eh |
| Two Electron Energy | 5009.96769153 | Eh |
| Potential Energy | -4338.83579841 | Eh |
| Kinetic Energy | 2165.60767125 | Eh |
| Virial Ratio | 2.00351885 | |
| Dispersion correction | -0.043452597 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.92050 | -48.76240 | 2.15810 |
| y | 50.01980 | -45.02739 | 4.99241 |
| z | -1.30115 | 1.11087 | -0.19028 |
| μ [Debye] | 13.83304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2173.22812717 | Eh |
| Final Single Point Energy | -2173.28222654 | |
| Nuclear Repulsion | 4274.85182709 | Eh |
| Zero point vibrational energy | 0.51953291 | Eh |
| Dispersion correction | -0.043452597 | Eh |
| Total enthalpy | -2172.73023749 | Eh |
| Final Gibbs free energy | -2172.82145786 | Eh |
Report data
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