GENERAL INFO
| Title: | BETAMETHASONE_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286139 |
| 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 | 1.567111 |
| C1 | C20 | 1.547588 |
| C1 | C2 | 1.517827 |
| C1 | C3 | 1.504492 |
| C2 | C9 | 1.499370 |
| C2 | C4 | 1.331020 |
| C3 | C5 | 1.326037 |
| C3 | H32 | 1.085401 |
| C4 | C6 | 1.472808 |
| C4 | H33 | 1.083688 |
| C5 | C6 | 1.478018 |
| C5 | H34 | 1.082606 |
| C6 | O18 | 1.211470 |
| C7 | C11 | 1.546546 |
| C7 | C8 | 1.542365 |
| C7 | F21 | 1.405422 |
| C8 | C10 | 1.531989 |
| C8 | C13 | 1.524211 |
| C8 | H22 | 1.092678 |
| C9 | C10 | 1.527628 |
| C9 | H35 | 1.093372 |
| C9 | H36 | 1.089201 |
| C10 | H37 | 1.092690 |
| C10 | H38 | 1.091384 |
| C11 | C12 | 1.536520 |
| C11 | O19 | 1.417765 |
| C11 | H30 | 1.091864 |
| C12 | C14 | 1.528088 |
| C12 | H40 | 1.094880 |
| C12 | H39 | 1.088148 |
| C13 | C14 | 1.541878 |
| C13 | C15 | 1.522808 |
| C13 | H41 | 1.091373 |
| C14 | C17 | 1.569066 |
| C14 | C23 | 1.534472 |
| C15 | C16 | 1.544684 |
| C15 | H42 | 1.092431 |
| C15 | H43 | 1.088751 |
| C16 | C17 | 1.599996 |
| C16 | C29 | 1.524940 |
| C16 | H31 | 1.092969 |
| C17 | C24 | 1.495273 |
| C17 | O28 | 1.400637 |
| O19 | H44 | 0.955883 |
| C20 | H45 | 1.089809 |
| C20 | H46 | 1.088056 |
| C20 | H47 | 1.084745 |
| C23 | H49 | 1.089127 |
| C23 | H48 | 1.088653 |
| C23 | H50 | 1.084816 |
| C24 | C25 | 1.497455 |
| C24 | O27 | 1.262459 |
| C25 | O26 | 1.401203 |
| C25 | H51 | 1.095146 |
| C25 | H52 | 1.090843 |
| O26 | H57 | 0.957985 |
| O27 | H58 | 0.989664 |
| O28 | H53 | 0.958106 |
| C29 | H56 | 1.092795 |
| C29 | H54 | 1.090502 |
| C29 | H55 | 1.089539 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1332.22213286 | Eh |
| Nuclear Repulsion | 2993.08945560 | Eh |
| Electronic Energy | -4325.31158846 | Eh |
| One Electron Energy | -7747.45904083 | Eh |
| Two Electron Energy | 3422.14745236 | Eh |
| Potential Energy | -2657.76911559 | Eh |
| Kinetic Energy | 1325.54698273 | Eh |
| Virial Ratio | 2.00503577 | |
| Dispersion correction | -0.039397902 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.19703 | 11.72420 | -8.47283 |
| y | 6.94432 | -7.87835 | -0.93403 |
| z | 17.38469 | -15.82254 | 1.56215 |
| μ [Debye] | 22.02752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1332.22213286 | Eh |
| Final Single Point Energy | -1332.26516501 | |
| Nuclear Repulsion | 2993.0894556 | Eh |
| Zero point vibrational energy | 0.50000059 | Eh |
| Dispersion correction | -0.039397902 | Eh |
| Total enthalpy | -1331.73771231 | Eh |
| Final Gibbs free energy | -1331.81589421 | Eh |
Report data
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