GENERAL INFO
| Title: | PENFLURIDOL_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285842 |
| 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 | 1.719128 |
| F2 | C26 | 1.340840 |
| F3 | C26 | 1.334373 |
| F4 | C26 | 1.335607 |
| F5 | C35 | 1.334728 |
| F6 | C36 | 1.337271 |
| O7 | C9 | 1.421756 |
| O7 | H51 | 0.959086 |
| N8 | C13 | 1.498914 |
| N8 | C14 | 1.496542 |
| N8 | C12 | 1.495009 |
| N8 | H64 | 1.027156 |
| C9 | C10 | 1.533706 |
| C9 | C11 | 1.533537 |
| C9 | C15 | 1.521642 |
| C10 | C12 | 1.517116 |
| C10 | H38 | 1.093007 |
| C10 | H37 | 1.089471 |
| C11 | C13 | 1.515380 |
| C11 | H40 | 1.090998 |
| C11 | H39 | 1.090070 |
| C12 | H41 | 1.089508 |
| C12 | H42 | 1.087003 |
| C13 | H44 | 1.089138 |
| C13 | H43 | 1.088395 |
| C14 | C16 | 1.522278 |
| C14 | H46 | 1.090142 |
| C14 | H45 | 1.089246 |
| C15 | C19 | 1.390412 |
| C15 | C20 | 1.389026 |
| C16 | C17 | 1.532864 |
| C16 | H47 | 1.092514 |
| C16 | H48 | 1.091502 |
| C17 | C18 | 1.539286 |
| C17 | H49 | 1.094426 |
| C17 | H50 | 1.090259 |
| C18 | C23 | 1.523563 |
| C18 | C22 | 1.521909 |
| C18 | H52 | 1.094153 |
| C19 | C21 | 1.384665 |
| C19 | H53 | 1.080940 |
| C20 | C24 | 1.384169 |
| C20 | H54 | 1.081938 |
| C21 | C26 | 1.516044 |
| C21 | C25 | 1.394692 |
| C22 | C29 | 1.391658 |
| C22 | C27 | 1.390512 |
| C23 | C28 | 1.396950 |
| C23 | C30 | 1.392422 |
| C24 | C25 | 1.385389 |
| C24 | H55 | 1.081107 |
| C27 | C31 | 1.386505 |
| C27 | H56 | 1.083329 |
| C28 | C32 | 1.385812 |
| C28 | H57 | 1.083614 |
| C29 | C33 | 1.383509 |
| C29 | H58 | 1.084188 |
| C30 | C34 | 1.388978 |
| C30 | H59 | 1.084269 |
| C31 | C35 | 1.380109 |
| C31 | H60 | 1.081290 |
| C32 | C36 | 1.383032 |
| C32 | H61 | 1.081970 |
| C33 | C35 | 1.381783 |
| C33 | H62 | 1.081274 |
| C34 | C36 | 1.380348 |
| C34 | H63 | 1.081735 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2173.23495783 | Eh |
| Nuclear Repulsion | 4113.77483601 | Eh |
| Electronic Energy | -6287.00979384 | Eh |
| One Electron Energy | -11136.28975681 | Eh |
| Two Electron Energy | 4849.27996296 | Eh |
| Potential Energy | -4337.62307955 | Eh |
| Kinetic Energy | 2164.38812172 | Eh |
| Virial Ratio | 2.00408745 | |
| Dispersion correction | -0.042346125 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.29543 | -57.31200 | 2.98343 |
| y | -36.70147 | 33.19620 | -3.50526 |
| z | 5.63966 | -4.55940 | 1.08027 |
| μ [Debye] | 12.01781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2173.23495783 | Eh |
| Final Single Point Energy | -2173.28182297 | |
| Nuclear Repulsion | 4113.77483601 | Eh |
| Zero point vibrational energy | 0.51994032 | Eh |
| Dispersion correction | -0.042346125 | Eh |
| Total enthalpy | -2172.72955045 | Eh |
| Final Gibbs free energy | -2172.82030901 | Eh |
Report data
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