GENERAL INFO
| Title: | Prednisolone_Phos |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285828 |
| 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 | 1.476799 |
| C1 | C2 | 1.327786 |
| C1 | H6 | 1.082701 |
| C2 | C9 | 1.503293 |
| C2 | H7 | 1.085391 |
| C3 | C9 | 1.514989 |
| C3 | C12 | 1.499298 |
| C3 | C4 | 1.332761 |
| C4 | C5 | 1.473043 |
| C4 | H8 | 1.083910 |
| C5 | O32 | 1.212320 |
| C9 | C10 | 1.570314 |
| C9 | C20 | 1.547085 |
| C10 | C18 | 1.545585 |
| C10 | C24 | 1.540698 |
| C10 | H11 | 1.098194 |
| C12 | C15 | 1.528201 |
| C12 | H14 | 1.093248 |
| C12 | H13 | 1.089378 |
| C15 | C18 | 1.530298 |
| C15 | H17 | 1.095698 |
| C15 | H16 | 1.091474 |
| C18 | C26 | 1.524805 |
| C18 | H19 | 1.095563 |
| C20 | H23 | 1.090294 |
| C20 | H22 | 1.090056 |
| C20 | H21 | 1.087548 |
| C24 | C28 | 1.538377 |
| C24 | O33 | 1.418265 |
| C24 | H25 | 1.091061 |
| C26 | C31 | 1.538455 |
| C26 | C35 | 1.527658 |
| C26 | H27 | 1.100768 |
| C28 | C31 | 1.524561 |
| C28 | H30 | 1.093435 |
| C28 | H29 | 1.092307 |
| C31 | C38 | 1.578619 |
| C31 | C42 | 1.536058 |
| O33 | H34 | 0.955475 |
| C35 | C39 | 1.546661 |
| C35 | H36 | 1.090826 |
| C35 | H37 | 1.088134 |
| C38 | C39 | 1.544999 |
| C38 | C48 | 1.508285 |
| C38 | O46 | 1.418743 |
| C39 | H40 | 1.089444 |
| C39 | H41 | 1.088106 |
| C42 | H43 | 1.089900 |
| C42 | H45 | 1.088245 |
| C42 | H44 | 1.086317 |
| O46 | H47 | 0.957443 |
| C48 | C50 | 1.520093 |
| C48 | O49 | 1.213352 |
| C50 | O53 | 1.441536 |
| C50 | H52 | 1.090417 |
| C50 | H51 | 1.086124 |
| O53 | P54 | 1.537729 |
| P54 | O58 | 1.556904 |
| P54 | O56 | 1.540053 |
| P54 | O55 | 1.527073 |
| O55 | H59 | 1.000979 |
| O56 | H57 | 0.962116 |
| O58 | H60 | 0.962649 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1761.48636193 | Eh |
| Nuclear Repulsion | 3411.05398094 | Eh |
| Electronic Energy | -5172.54034287 | Eh |
| One Electron Energy | -9170.82653360 | Eh |
| Two Electron Energy | 3998.28619073 | Eh |
| Potential Energy | -3515.06158123 | Eh |
| Kinetic Energy | 1753.57521930 | Eh |
| Virial Ratio | 2.00451144 | |
| Dispersion correction | -0.039776340 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.34683 | -33.62540 | -8.27857 |
| y | 13.25678 | -12.57717 | 0.67960 |
| z | 7.50072 | -7.82686 | -0.32614 |
| μ [Debye] | 21.12950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1761.48636193 | Eh |
| Final Single Point Energy | -1761.53178905 | |
| Nuclear Repulsion | 3411.05398094 | Eh |
| Zero point vibrational energy | 0.50469515 | Eh |
| Dispersion correction | -0.039776340 | Eh |
| Total enthalpy | -1760.99712611 | Eh |
| Final Gibbs free energy | -1761.08135225 | Eh |
Report data
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