GENERAL INFO
| Title: | CLOBETASOL_PROP_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286074 |
| 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 | 1.782509 |
| F2 | C11 | 1.406300 |
| O3 | C12 | 1.444272 |
| O3 | C29 | 1.349184 |
| O4 | C16 | 1.413840 |
| O4 | H55 | 0.957828 |
| O5 | C22 | 1.197222 |
| O6 | C29 | 1.201157 |
| O7 | C30 | 1.302444 |
| O7 | H65 | 0.963649 |
| C8 | C12 | 1.565864 |
| C8 | C9 | 1.536946 |
| C8 | C19 | 1.536716 |
| C8 | C14 | 1.528171 |
| C9 | C10 | 1.524361 |
| C9 | C13 | 1.520161 |
| C9 | H33 | 1.094781 |
| C10 | C11 | 1.535188 |
| C10 | C18 | 1.527945 |
| C10 | H34 | 1.091743 |
| C11 | C17 | 1.582511 |
| C11 | C16 | 1.545044 |
| C12 | C15 | 1.574577 |
| C12 | C22 | 1.537151 |
| C13 | C15 | 1.545385 |
| C13 | H35 | 1.092968 |
| C13 | H36 | 1.089779 |
| C14 | C16 | 1.529556 |
| C14 | H38 | 1.094051 |
| C14 | H37 | 1.089271 |
| C15 | C23 | 1.521530 |
| C15 | H39 | 1.089975 |
| C16 | H40 | 1.097037 |
| C17 | C24 | 1.559991 |
| C17 | C21 | 1.499114 |
| C17 | C25 | 1.484871 |
| C18 | C20 | 1.534948 |
| C18 | H42 | 1.091253 |
| C18 | H41 | 1.088986 |
| C19 | H44 | 1.090042 |
| C19 | H43 | 1.087227 |
| C19 | H45 | 1.086759 |
| C20 | C21 | 1.487894 |
| C20 | H46 | 1.094143 |
| C20 | H47 | 1.088685 |
| C21 | C26 | 1.354552 |
| C22 | C27 | 1.530921 |
| C23 | H50 | 1.091706 |
| C23 | H49 | 1.087786 |
| C23 | H48 | 1.087504 |
| C24 | H52 | 1.090111 |
| C24 | H53 | 1.085967 |
| C24 | H51 | 1.083465 |
| C25 | C28 | 1.340189 |
| C25 | H54 | 1.083669 |
| C26 | C30 | 1.408635 |
| C26 | H56 | 1.081728 |
| C27 | H58 | 1.085900 |
| C27 | H57 | 1.083515 |
| C28 | C30 | 1.426165 |
| C28 | H59 | 1.083349 |
| C29 | C31 | 1.502464 |
| C31 | C32 | 1.518277 |
| C31 | H60 | 1.093488 |
| C31 | H61 | 1.092504 |
| C32 | H64 | 1.089151 |
| C32 | H63 | 1.088918 |
| C32 | H62 | 1.088626 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1908.63184313 | Eh |
| Nuclear Repulsion | 3882.01559636 | Eh |
| Electronic Energy | -5790.64743949 | Eh |
| One Electron Energy | -10311.34800698 | Eh |
| Two Electron Energy | 4520.70056749 | Eh |
| Potential Energy | -3809.25344418 | Eh |
| Kinetic Energy | 1900.62160105 | Eh |
| Virial Ratio | 2.00421454 | |
| Dispersion correction | -0.046682455 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.99816 | -5.10030 | -7.09846 |
| y | -12.59336 | 11.59272 | -1.00064 |
| z | 14.02861 | -15.41524 | -1.38663 |
| μ [Debye] | 18.55899 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1908.63184313 | Eh |
| Final Single Point Energy | -1908.68255959 | |
| Nuclear Repulsion | 3882.01559636 | Eh |
| Zero point vibrational energy | 0.55400557 | Eh |
| Dispersion correction | -0.046682455 | Eh |
| Total enthalpy | -1908.09682274 | Eh |
| Final Gibbs free energy | -1908.18397127 | Eh |
Report data
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