GENERAL INFO
| Title: | BETAMETHASONE_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286140 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C22H30FO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.584982 |
| C1 | C20 | 1.558277 |
| C1 | C2 | 1.498766 |
| C1 | C3 | 1.485921 |
| C2 | C9 | 1.487294 |
| C2 | C4 | 1.354941 |
| C3 | C5 | 1.339499 |
| C3 | H32 | 1.083430 |
| C4 | C6 | 1.411203 |
| C4 | H33 | 1.084113 |
| C5 | C6 | 1.424203 |
| C5 | H34 | 1.080977 |
| C6 | O18 | 1.301740 |
| C7 | C11 | 1.544244 |
| C7 | C8 | 1.536066 |
| C7 | F21 | 1.403699 |
| C8 | C10 | 1.528411 |
| C8 | C13 | 1.523872 |
| C8 | H22 | 1.092081 |
| C9 | C10 | 1.535823 |
| C9 | H35 | 1.093773 |
| C9 | H36 | 1.088891 |
| C10 | H37 | 1.091227 |
| C10 | H38 | 1.089056 |
| C11 | C12 | 1.530446 |
| C11 | O19 | 1.416145 |
| C11 | H30 | 1.096579 |
| C12 | C14 | 1.526162 |
| C12 | H40 | 1.095869 |
| C12 | H39 | 1.088942 |
| C13 | C14 | 1.541577 |
| C13 | C15 | 1.525436 |
| C13 | H41 | 1.092118 |
| C14 | C17 | 1.560039 |
| C14 | C23 | 1.534382 |
| C15 | C16 | 1.548143 |
| C15 | H42 | 1.093739 |
| C15 | H43 | 1.089530 |
| C16 | C17 | 1.581796 |
| C16 | C29 | 1.524621 |
| C16 | H31 | 1.089704 |
| C17 | C24 | 1.536293 |
| C17 | O28 | 1.411119 |
| O18 | H58 | 0.963941 |
| O19 | H44 | 0.957364 |
| C20 | H45 | 1.090167 |
| C20 | H46 | 1.086014 |
| C20 | H47 | 1.083455 |
| C23 | H49 | 1.088732 |
| C23 | H50 | 1.087147 |
| C23 | H48 | 1.086826 |
| C24 | C25 | 1.512525 |
| C24 | O27 | 1.211703 |
| C25 | O26 | 1.388079 |
| C25 | H51 | 1.101148 |
| C25 | H52 | 1.089649 |
| O26 | H57 | 0.963341 |
| O28 | H53 | 0.965783 |
| C29 | H56 | 1.091082 |
| C29 | H54 | 1.090710 |
| C29 | H55 | 1.090524 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1332.26265220 | Eh |
| Nuclear Repulsion | 2992.12360838 | Eh |
| Electronic Energy | -4324.38626057 | Eh |
| One Electron Energy | -7745.55579722 | Eh |
| Two Electron Energy | 3421.16953665 | Eh |
| Potential Energy | -2657.84391264 | Eh |
| Kinetic Energy | 1325.58126044 | Eh |
| Virial Ratio | 2.00504035 | |
| Dispersion correction | -0.039153645 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.67904 | 16.52090 | 5.84186 |
| y | 8.85065 | -8.31781 | 0.53284 |
| z | 15.49755 | -14.78051 | 0.71704 |
| μ [Debye] | 15.02145 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1332.2626522 | Eh |
| Final Single Point Energy | -1332.30526416 | |
| Nuclear Repulsion | 2992.12360838 | Eh |
| Zero point vibrational energy | 0.50155007 | Eh |
| Dispersion correction | -0.039153645 | Eh |
| Total enthalpy | -1331.77689842 | Eh |
| Final Gibbs free energy | -1331.85363597 | Eh |
Report data
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