GENERAL INFO
| Title: | CLOBETASOL_PROP_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286076 |
| 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 | 1.750150 |
| F2 | C11 | 1.408991 |
| O3 | C12 | 1.498607 |
| O3 | C29 | 1.285253 |
| O4 | C16 | 1.413238 |
| O4 | H55 | 0.955454 |
| O5 | C22 | 1.214399 |
| O6 | C29 | 1.261112 |
| O6 | H65 | 1.033595 |
| O7 | C30 | 1.210973 |
| C8 | C12 | 1.557332 |
| C8 | C9 | 1.543124 |
| C8 | C19 | 1.542616 |
| C8 | C14 | 1.531017 |
| C9 | C10 | 1.525177 |
| C9 | C13 | 1.523135 |
| C9 | H33 | 1.091992 |
| C10 | C11 | 1.542958 |
| C10 | C18 | 1.529509 |
| C10 | H34 | 1.092381 |
| C11 | C17 | 1.567913 |
| C11 | C16 | 1.549338 |
| C12 | C15 | 1.574915 |
| C12 | C22 | 1.542675 |
| C13 | C15 | 1.547166 |
| C13 | H35 | 1.091549 |
| C13 | H36 | 1.088546 |
| C14 | C16 | 1.531817 |
| C14 | H38 | 1.092049 |
| C14 | H37 | 1.087286 |
| C15 | C23 | 1.526984 |
| C15 | H39 | 1.091102 |
| C16 | H40 | 1.092327 |
| C17 | C24 | 1.549148 |
| C17 | C21 | 1.518042 |
| C17 | C25 | 1.506281 |
| C18 | C20 | 1.525973 |
| C18 | H42 | 1.093518 |
| C18 | H41 | 1.091171 |
| C19 | H43 | 1.087298 |
| C19 | H44 | 1.086169 |
| C19 | H45 | 1.084557 |
| C20 | C21 | 1.498026 |
| C20 | H46 | 1.093583 |
| C20 | H47 | 1.089058 |
| C21 | C26 | 1.330964 |
| C22 | C27 | 1.500789 |
| C23 | H49 | 1.089810 |
| C23 | H48 | 1.089583 |
| C23 | H50 | 1.089376 |
| C24 | H52 | 1.089460 |
| C24 | H51 | 1.089325 |
| C24 | H53 | 1.087568 |
| C25 | C28 | 1.325653 |
| C25 | H54 | 1.085959 |
| C26 | C30 | 1.472602 |
| C26 | H56 | 1.083700 |
| C27 | H58 | 1.090260 |
| C27 | H57 | 1.088854 |
| C28 | C30 | 1.477879 |
| C28 | H59 | 1.082512 |
| C29 | C31 | 1.483921 |
| C31 | C32 | 1.519115 |
| C31 | H60 | 1.096568 |
| C31 | H61 | 1.092445 |
| C32 | H64 | 1.088850 |
| C32 | H62 | 1.088266 |
| C32 | H63 | 1.087752 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1908.59978994 | Eh |
| Nuclear Repulsion | 3860.40455663 | Eh |
| Electronic Energy | -5769.00434658 | Eh |
| One Electron Energy | -10264.76802242 | Eh |
| Two Electron Energy | 4495.76367584 | Eh |
| Potential Energy | -3809.19690589 | Eh |
| Kinetic Energy | 1900.59711595 | Eh |
| Virial Ratio | 2.00421061 | |
| Dispersion correction | -0.046067423 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.06311 | -11.43808 | -3.37497 |
| y | 0.22073 | -0.23821 | -0.01748 |
| z | 18.60601 | -17.55630 | 1.04971 |
| μ [Debye] | 8.98396 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1908.59978994 | Eh |
| Final Single Point Energy | -1908.64982025 | |
| Nuclear Repulsion | 3860.40455663 | Eh |
| Zero point vibrational energy | 0.55210201 | Eh |
| Dispersion correction | -0.046067423 | Eh |
| Total enthalpy | -1908.06604298 | Eh |
| Final Gibbs free energy | -1908.15346101 | Eh |
Report data
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