GENERAL INFO
| Title: | Betamethasone_Phos_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286137 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C22H31FO8P |
| 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 | C5 | 1.422965 |
| C1 | C2 | 1.340083 |
| C1 | H6 | 1.080943 |
| C2 | C9 | 1.485695 |
| C2 | H7 | 1.083648 |
| C3 | C9 | 1.498011 |
| C3 | C11 | 1.488182 |
| C3 | C4 | 1.354927 |
| C4 | C5 | 1.411329 |
| C4 | H8 | 1.084167 |
| C5 | O31 | 1.302601 |
| C9 | C10 | 1.583280 |
| C9 | C19 | 1.558598 |
| C10 | C23 | 1.547147 |
| C10 | C17 | 1.538565 |
| C10 | F57 | 1.406029 |
| C11 | C14 | 1.536232 |
| C11 | H13 | 1.093992 |
| C11 | H12 | 1.088991 |
| C14 | C17 | 1.527958 |
| C14 | H16 | 1.090956 |
| C14 | H15 | 1.089332 |
| C17 | C25 | 1.524835 |
| C17 | H18 | 1.091315 |
| C19 | H21 | 1.090174 |
| C19 | H22 | 1.085992 |
| C19 | H20 | 1.083805 |
| C23 | C27 | 1.525692 |
| C23 | O32 | 1.413762 |
| C23 | H24 | 1.096912 |
| C25 | C30 | 1.535069 |
| C25 | C34 | 1.526581 |
| C25 | H26 | 1.092443 |
| C27 | C30 | 1.523074 |
| C27 | H29 | 1.093581 |
| C27 | H28 | 1.089819 |
| C30 | C37 | 1.576663 |
| C30 | C39 | 1.535908 |
| O31 | H58 | 0.963742 |
| O32 | H33 | 0.959980 |
| C34 | C38 | 1.553626 |
| C34 | H35 | 1.093451 |
| C34 | H36 | 1.089608 |
| C37 | C38 | 1.567437 |
| C37 | C45 | 1.536491 |
| C37 | O43 | 1.409886 |
| C38 | C59 | 1.523329 |
| C38 | H63 | 1.088972 |
| C39 | H42 | 1.088028 |
| C39 | H40 | 1.087547 |
| C39 | H41 | 1.086653 |
| O43 | H44 | 0.964708 |
| C45 | C47 | 1.518276 |
| C45 | O46 | 1.213106 |
| C47 | O50 | 1.409652 |
| C47 | H48 | 1.091028 |
| C47 | H49 | 1.085580 |
| O50 | P51 | 1.598123 |
| P51 | O53 | 1.576412 |
| P51 | O55 | 1.567380 |
| P51 | O52 | 1.462470 |
| O53 | H54 | 0.965558 |
| O55 | H56 | 0.959348 |
| C59 | H60 | 1.090550 |
| C59 | H62 | 1.090545 |
| C59 | H61 | 1.090351 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1900.08376702 | Eh |
| Nuclear Repulsion | 3975.06159785 | Eh |
| Electronic Energy | -5875.14536488 | Eh |
| One Electron Energy | -10490.19371254 | Eh |
| Two Electron Energy | 4615.04834766 | Eh |
| Potential Energy | -3791.71455836 | Eh |
| Kinetic Energy | 1891.63079134 | Eh |
| Virial Ratio | 2.00446862 | |
| Dispersion correction | -0.045201760 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.77811 | 8.31151 | -5.46661 |
| y | 21.64648 | -21.05815 | 0.58833 |
| z | -14.04923 | 13.52499 | -0.52424 |
| μ [Debye] | 14.03863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1900.08376702 | Eh |
| Final Single Point Energy | -1900.13494498 | |
| Nuclear Repulsion | 3975.06159785 | Eh |
| Zero point vibrational energy | 0.52909409 | Eh |
| Dispersion correction | -0.045201760 | Eh |
| Total enthalpy | -1899.57499488 | Eh |
| Final Gibbs free energy | -1899.6597144 | Eh |
Report data
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