GENERAL INFO
| Title: | Betamethasone_Phos_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286138 |
| 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 | 1.423696 |
| C1 | C2 | 1.339761 |
| C1 | H6 | 1.080967 |
| C2 | C9 | 1.485998 |
| C2 | H7 | 1.083480 |
| C3 | C9 | 1.498621 |
| C3 | C11 | 1.487628 |
| C3 | C4 | 1.354926 |
| C4 | C5 | 1.411254 |
| C4 | H8 | 1.084142 |
| C5 | O31 | 1.301941 |
| C9 | C10 | 1.583150 |
| C9 | C19 | 1.559847 |
| C10 | C23 | 1.545556 |
| C10 | C17 | 1.536105 |
| C10 | F57 | 1.405507 |
| C11 | C14 | 1.535131 |
| C11 | H13 | 1.094010 |
| C11 | H12 | 1.088930 |
| C14 | C17 | 1.528065 |
| C14 | H16 | 1.091251 |
| C14 | H15 | 1.089106 |
| C17 | C25 | 1.523645 |
| C17 | H18 | 1.091781 |
| C19 | H21 | 1.090149 |
| C19 | H22 | 1.086039 |
| C19 | H20 | 1.083362 |
| C23 | C27 | 1.531092 |
| C23 | O32 | 1.414684 |
| C23 | H24 | 1.096731 |
| C25 | C30 | 1.538699 |
| C25 | C34 | 1.523120 |
| C25 | H26 | 1.093236 |
| C27 | C30 | 1.527659 |
| C27 | H29 | 1.095498 |
| C27 | H28 | 1.089000 |
| C30 | C37 | 1.563791 |
| C30 | C39 | 1.534542 |
| O31 | H63 | 0.963903 |
| O32 | H33 | 0.957340 |
| C34 | C38 | 1.548638 |
| C34 | H35 | 1.092778 |
| C34 | H36 | 1.089720 |
| C37 | C38 | 1.575240 |
| C37 | C45 | 1.528967 |
| C37 | O43 | 1.424296 |
| C38 | C58 | 1.523723 |
| C38 | H62 | 1.094631 |
| C39 | H40 | 1.087845 |
| C39 | H41 | 1.087537 |
| C39 | H42 | 1.085897 |
| O43 | H44 | 0.956705 |
| C45 | C47 | 1.519589 |
| C45 | O46 | 1.206882 |
| C47 | O50 | 1.404306 |
| C47 | H49 | 1.093092 |
| C47 | H48 | 1.089956 |
| O50 | P51 | 1.603956 |
| P51 | O55 | 1.572681 |
| P51 | O53 | 1.569147 |
| P51 | O52 | 1.463796 |
| O53 | H54 | 0.966310 |
| O55 | H56 | 0.958850 |
| C58 | H61 | 1.090704 |
| C58 | H59 | 1.090612 |
| C58 | H60 | 1.089461 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1900.07943734 | Eh |
| Nuclear Repulsion | 3872.59193525 | Eh |
| Electronic Energy | -5772.67137259 | Eh |
| One Electron Energy | -10285.46196344 | Eh |
| Two Electron Energy | 4512.79059085 | Eh |
| Potential Energy | -3791.72239992 | Eh |
| Kinetic Energy | 1891.64296258 | Eh |
| Virial Ratio | 2.00445987 | |
| Dispersion correction | -0.043750215 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.89779 | -14.38437 | 8.51342 |
| y | 14.19553 | -13.82412 | 0.37142 |
| z | 9.88326 | -10.66398 | -0.78072 |
| μ [Debye] | 21.75070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1900.07943734 | Eh |
| Final Single Point Energy | -1900.12903339 | |
| Nuclear Repulsion | 3872.59193525 | Eh |
| Zero point vibrational energy | 0.52753314 | Eh |
| Dispersion correction | -0.043750215 | Eh |
| Total enthalpy | -1899.56999283 | Eh |
| Final Gibbs free energy | -1899.65622256 | Eh |
Report data
This HTML file
