GENERAL INFO
| Title: | DEXAMETHASONE_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286031 |
| 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 | 1.566946 |
| C1 | C19 | 1.547823 |
| C1 | C2 | 1.517814 |
| C1 | C3 | 1.504355 |
| C2 | C9 | 1.499500 |
| C2 | C4 | 1.330959 |
| C3 | C5 | 1.326099 |
| C3 | H33 | 1.085265 |
| C4 | C6 | 1.473014 |
| C4 | H34 | 1.083703 |
| C5 | C6 | 1.477769 |
| C5 | H35 | 1.082589 |
| C6 | O18 | 1.211571 |
| C7 | C11 | 1.546376 |
| C7 | C8 | 1.542235 |
| C7 | F30 | 1.405550 |
| C8 | C10 | 1.531823 |
| C8 | C13 | 1.524123 |
| C8 | H22 | 1.093081 |
| C9 | C10 | 1.527765 |
| C9 | H36 | 1.093355 |
| C9 | H37 | 1.089217 |
| C10 | H38 | 1.092691 |
| C10 | H39 | 1.091425 |
| C11 | C12 | 1.539746 |
| C11 | O20 | 1.415879 |
| C11 | H31 | 1.092438 |
| C12 | C14 | 1.525184 |
| C12 | H41 | 1.094035 |
| C12 | H40 | 1.088525 |
| C13 | C14 | 1.536917 |
| C13 | C15 | 1.525547 |
| C13 | H29 | 1.091592 |
| C14 | C17 | 1.595505 |
| C14 | C21 | 1.532528 |
| C15 | C16 | 1.551723 |
| C15 | H42 | 1.091218 |
| C15 | H43 | 1.088919 |
| C16 | C17 | 1.558554 |
| C16 | C28 | 1.524150 |
| C16 | H32 | 1.091605 |
| C17 | C23 | 1.488642 |
| C17 | O27 | 1.397942 |
| C19 | H44 | 1.089794 |
| C19 | H45 | 1.088174 |
| C19 | H46 | 1.084609 |
| O20 | H47 | 0.956496 |
| C21 | H49 | 1.093322 |
| C21 | H48 | 1.090587 |
| C21 | H50 | 1.084869 |
| C23 | C24 | 1.493807 |
| C23 | O26 | 1.260631 |
| C24 | O25 | 1.398019 |
| C24 | H52 | 1.098112 |
| C24 | H51 | 1.093181 |
| O25 | H57 | 0.957910 |
| O26 | H58 | 0.986711 |
| O27 | H53 | 0.958759 |
| C28 | H56 | 1.093795 |
| C28 | H55 | 1.092319 |
| C28 | H54 | 1.088853 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1332.22867318 | Eh |
| Nuclear Repulsion | 3000.30245557 | Eh |
| Electronic Energy | -4332.53112875 | Eh |
| One Electron Energy | -7761.94395436 | Eh |
| Two Electron Energy | 3429.41282562 | Eh |
| Potential Energy | -2657.78275903 | Eh |
| Kinetic Energy | 1325.55408585 | Eh |
| Virial Ratio | 2.00503532 | |
| Dispersion correction | -0.039269415 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.10081 | 12.18046 | -8.92036 |
| y | 8.00310 | -8.48009 | -0.47699 |
| z | 15.29616 | -13.74798 | 1.54818 |
| μ [Debye] | 23.04461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1332.22867318 | Eh |
| Final Single Point Energy | -1332.2716971 | |
| Nuclear Repulsion | 3000.30245557 | Eh |
| Zero point vibrational energy | 0.49997827 | Eh |
| Dispersion correction | -0.039269415 | Eh |
| Total enthalpy | -1331.74429951 | Eh |
| Final Gibbs free energy | -1331.82234121 | Eh |
Report data
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