GENERAL INFO
| Title: | CLOBETASOL_PROP_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286075 |
| 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 | 1.782339 |
| F2 | C11 | 1.406358 |
| O3 | C12 | 1.444254 |
| O3 | C29 | 1.349160 |
| O4 | C16 | 1.413702 |
| O4 | H55 | 0.957850 |
| O5 | C22 | 1.197213 |
| O6 | C29 | 1.201155 |
| O7 | C30 | 1.302073 |
| O7 | H65 | 0.963891 |
| C8 | C12 | 1.565983 |
| C8 | C9 | 1.536935 |
| C8 | C19 | 1.536760 |
| C8 | C14 | 1.528271 |
| C9 | C10 | 1.524480 |
| C9 | C13 | 1.520115 |
| C9 | H33 | 1.094785 |
| C10 | C11 | 1.535195 |
| C10 | C18 | 1.527847 |
| C10 | H34 | 1.091709 |
| C11 | C17 | 1.582871 |
| C11 | C16 | 1.544658 |
| C12 | C15 | 1.574608 |
| C12 | C22 | 1.537219 |
| C13 | C15 | 1.545380 |
| C13 | H35 | 1.092959 |
| C13 | H36 | 1.089844 |
| C14 | C16 | 1.529702 |
| C14 | H38 | 1.094014 |
| C14 | H37 | 1.089279 |
| C15 | C23 | 1.521517 |
| C15 | H39 | 1.089984 |
| C16 | H40 | 1.096860 |
| C17 | C24 | 1.559616 |
| C17 | C21 | 1.498620 |
| C17 | C25 | 1.485871 |
| C18 | C20 | 1.535284 |
| C18 | H42 | 1.091286 |
| C18 | H41 | 1.088969 |
| C19 | H44 | 1.090008 |
| C19 | H43 | 1.087241 |
| C19 | H45 | 1.086727 |
| C20 | C21 | 1.487568 |
| C20 | H46 | 1.093988 |
| C20 | H47 | 1.088935 |
| C21 | C26 | 1.355007 |
| C22 | C27 | 1.530850 |
| C23 | H50 | 1.091731 |
| C23 | H49 | 1.087778 |
| C23 | H48 | 1.087485 |
| C24 | H52 | 1.090139 |
| C24 | H53 | 1.086015 |
| C24 | H51 | 1.083450 |
| C25 | C28 | 1.339833 |
| C25 | H54 | 1.083559 |
| C26 | C30 | 1.411142 |
| C26 | H56 | 1.084150 |
| C27 | H58 | 1.085915 |
| C27 | H57 | 1.083543 |
| C28 | C30 | 1.423708 |
| C28 | H59 | 1.080977 |
| C29 | C31 | 1.502488 |
| C31 | C32 | 1.518268 |
| C31 | H60 | 1.093468 |
| C31 | H61 | 1.092524 |
| C32 | H64 | 1.089132 |
| C32 | H63 | 1.088921 |
| C32 | H62 | 1.088643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1908.63199152 | Eh |
| Nuclear Repulsion | 3882.39837088 | Eh |
| Electronic Energy | -5791.03036240 | Eh |
| One Electron Energy | -10312.06769784 | Eh |
| Two Electron Energy | 4521.03733544 | Eh |
| Potential Energy | -3809.25354005 | Eh |
| Kinetic Energy | 1900.62154853 | Eh |
| Virial Ratio | 2.00421464 | |
| Dispersion correction | -0.046693891 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.19852 | -4.96313 | -7.16165 |
| y | -13.44158 | 11.73702 | -1.70456 |
| z | 15.29208 | -15.86476 | -0.57268 |
| μ [Debye] | 18.76850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1908.63199152 | Eh |
| Final Single Point Energy | -1908.68271786 | |
| Nuclear Repulsion | 3882.39837088 | Eh |
| Zero point vibrational energy | 0.55401079 | Eh |
| Dispersion correction | -0.046693891 | Eh |
| Total enthalpy | -1908.09697959 | Eh |
| Final Gibbs free energy | -1908.18412707 | Eh |
Report data
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