GENERAL INFO
| Title: | CLOBETASOL_PROP_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286073 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C25H33ClFO5 |
| 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 | C27 | 1.775803 |
| F2 | C11 | 1.409656 |
| O3 | C12 | 1.490325 |
| O3 | C29 | 1.267250 |
| O4 | C16 | 1.413585 |
| O4 | H55 | 0.955492 |
| O5 | C22 | 1.202547 |
| O6 | C29 | 1.285954 |
| O6 | H65 | 0.968613 |
| O7 | C30 | 1.211030 |
| C8 | C12 | 1.561495 |
| C8 | C19 | 1.537225 |
| C8 | C9 | 1.536105 |
| C8 | C14 | 1.528844 |
| C9 | C10 | 1.525187 |
| C9 | C13 | 1.522192 |
| C9 | H33 | 1.093505 |
| C10 | C11 | 1.543481 |
| C10 | C18 | 1.529791 |
| C10 | H34 | 1.092952 |
| C11 | C17 | 1.568123 |
| C11 | C16 | 1.550026 |
| C12 | C15 | 1.569861 |
| C12 | C22 | 1.544252 |
| C13 | C15 | 1.550363 |
| C13 | H35 | 1.091667 |
| C13 | H36 | 1.088517 |
| C14 | C16 | 1.533244 |
| C14 | H38 | 1.091300 |
| C14 | H37 | 1.087785 |
| C15 | C23 | 1.523747 |
| C15 | H39 | 1.091065 |
| C16 | H40 | 1.092184 |
| C17 | C24 | 1.549391 |
| C17 | C21 | 1.518183 |
| C17 | C25 | 1.505936 |
| C18 | C20 | 1.526228 |
| C18 | H42 | 1.093277 |
| C18 | H41 | 1.091175 |
| C19 | H44 | 1.090307 |
| C19 | H43 | 1.087800 |
| C19 | H45 | 1.084236 |
| C20 | C21 | 1.498226 |
| C20 | H46 | 1.093598 |
| C20 | H47 | 1.089070 |
| C21 | C26 | 1.331020 |
| C22 | C27 | 1.518638 |
| C23 | H50 | 1.089711 |
| C23 | H48 | 1.089539 |
| C23 | H49 | 1.089494 |
| C24 | H52 | 1.089532 |
| C24 | H51 | 1.088313 |
| C24 | H53 | 1.087470 |
| C25 | C28 | 1.325675 |
| C25 | H54 | 1.086188 |
| C26 | C30 | 1.472422 |
| C26 | H56 | 1.083658 |
| C27 | H58 | 1.087626 |
| C27 | H57 | 1.080778 |
| C28 | C30 | 1.478171 |
| C28 | H59 | 1.082534 |
| C29 | C31 | 1.484619 |
| C31 | C32 | 1.529490 |
| C31 | H61 | 1.096382 |
| C31 | H60 | 1.086159 |
| C32 | H62 | 1.087943 |
| C32 | H64 | 1.087499 |
| C32 | H63 | 1.087431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1908.59328147 | Eh |
| Nuclear Repulsion | 3876.21298176 | Eh |
| Electronic Energy | -5784.80626322 | Eh |
| One Electron Energy | -10296.86700098 | Eh |
| Two Electron Energy | 4512.06073776 | Eh |
| Potential Energy | -3809.18147113 | Eh |
| Kinetic Energy | 1900.58818967 | Eh |
| Virial Ratio | 2.00421190 | |
| Dispersion correction | -0.047732690 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.12997 | -3.06071 | -4.19069 |
| y | -13.39390 | 13.05326 | -0.34064 |
| z | 10.45415 | -9.79627 | 0.65788 |
| μ [Debye] | 10.81705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1908.59328147 | Eh |
| Final Single Point Energy | -1908.64518544 | |
| Nuclear Repulsion | 3876.21298176 | Eh |
| Zero point vibrational energy | 0.55421117 | Eh |
| Dispersion correction | -0.047732690 | Eh |
| Total enthalpy | -1908.0593326 | Eh |
| Final Gibbs free energy | -1908.14629553 | Eh |
Report data
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