GENERAL INFO
| Title: | Prednisolone_Phos_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285830 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C21H30O8P |
| 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 | 1.494486 |
| C1 | C7 | 1.488140 |
| C1 | C2 | 1.357045 |
| C2 | C3 | 1.408251 |
| C2 | H4 | 1.081880 |
| C3 | C56 | 1.424217 |
| C3 | O27 | 1.304468 |
| C5 | C6 | 1.589328 |
| C5 | C15 | 1.557091 |
| C5 | C57 | 1.481182 |
| C6 | C19 | 1.542857 |
| C6 | C13 | 1.542834 |
| C6 | H55 | 1.098132 |
| C7 | C10 | 1.536768 |
| C7 | H9 | 1.093298 |
| C7 | H8 | 1.088884 |
| C10 | C13 | 1.526831 |
| C10 | H12 | 1.094397 |
| C10 | H11 | 1.089821 |
| C13 | C21 | 1.522907 |
| C13 | H14 | 1.092097 |
| C15 | H17 | 1.090547 |
| C15 | H18 | 1.086010 |
| C15 | H16 | 1.084050 |
| C19 | C23 | 1.529702 |
| C19 | O28 | 1.417671 |
| C19 | H20 | 1.098535 |
| C21 | C26 | 1.535474 |
| C21 | C30 | 1.533669 |
| C21 | H22 | 1.094355 |
| C23 | C26 | 1.521860 |
| C23 | H25 | 1.094441 |
| C23 | H24 | 1.091519 |
| C26 | C33 | 1.574167 |
| C26 | C35 | 1.535237 |
| O27 | H53 | 0.963428 |
| O28 | H29 | 0.959268 |
| C30 | C34 | 1.552554 |
| C30 | H31 | 1.091746 |
| C30 | H32 | 1.088648 |
| C33 | C34 | 1.540830 |
| C33 | C41 | 1.524595 |
| C33 | O39 | 1.408713 |
| C34 | H54 | 1.089459 |
| C34 | H60 | 1.087515 |
| C35 | H38 | 1.089513 |
| C35 | H36 | 1.088777 |
| C35 | H37 | 1.086728 |
| O39 | H40 | 0.964315 |
| C41 | C43 | 1.514070 |
| C41 | O42 | 1.212279 |
| C43 | O46 | 1.407749 |
| C43 | H44 | 1.093221 |
| C43 | H45 | 1.087578 |
| O46 | P47 | 1.601114 |
| P47 | O49 | 1.576844 |
| P47 | O51 | 1.567418 |
| P47 | O48 | 1.461605 |
| O49 | H50 | 0.965572 |
| O51 | H52 | 0.959285 |
| C56 | C57 | 1.342919 |
| C56 | H59 | 1.083460 |
| C57 | H58 | 1.083897 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1761.51511906 | Eh |
| Nuclear Repulsion | 3506.18926919 | Eh |
| Electronic Energy | -5267.70438825 | Eh |
| One Electron Energy | -9363.71935066 | Eh |
| Two Electron Energy | 4096.01496241 | Eh |
| Potential Energy | -3515.10636519 | Eh |
| Kinetic Energy | 1753.59124613 | Eh |
| Virial Ratio | 2.00451865 | |
| Dispersion correction | -0.041111250 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.80001 | 20.21734 | -5.58268 |
| y | 14.25794 | -14.63667 | -0.37873 |
| z | -9.21376 | 9.57064 | 0.35688 |
| μ [Debye] | 14.25155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1761.51511906 | Eh |
| Final Single Point Energy | -1761.56210942 | |
| Nuclear Repulsion | 3506.18926919 | Eh |
| Zero point vibrational energy | 0.50885643 | Eh |
| Dispersion correction | -0.041111250 | Eh |
| Total enthalpy | -1761.02445724 | Eh |
| Final Gibbs free energy | -1761.10559976 | Eh |
Report data
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