GENERAL INFO
| Title: | HYDROCORTISONE_PHOS_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285944 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C21H32O8P |
| 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 | C2 | 1.520319 |
| C1 | C5 | 1.476106 |
| C1 | H6 | 1.096935 |
| C1 | H61 | 1.089885 |
| C2 | C9 | 1.535780 |
| C2 | H60 | 1.093192 |
| C2 | H7 | 1.088314 |
| C3 | C9 | 1.505185 |
| C3 | C11 | 1.485880 |
| C3 | C4 | 1.372082 |
| C4 | C5 | 1.394870 |
| C4 | H8 | 1.084710 |
| C5 | O31 | 1.296074 |
| C9 | C10 | 1.566581 |
| C9 | C19 | 1.552739 |
| C10 | C23 | 1.543360 |
| C10 | C17 | 1.541798 |
| C10 | H59 | 1.099757 |
| C11 | C14 | 1.529619 |
| C11 | H13 | 1.097326 |
| C11 | H12 | 1.089642 |
| C14 | C17 | 1.524986 |
| C14 | H16 | 1.094288 |
| C14 | H15 | 1.089920 |
| C17 | C25 | 1.522215 |
| C17 | H18 | 1.093122 |
| C19 | H21 | 1.092077 |
| C19 | H22 | 1.086999 |
| C19 | H20 | 1.084437 |
| C23 | C27 | 1.530457 |
| C23 | O32 | 1.418990 |
| C23 | H24 | 1.096660 |
| C25 | C30 | 1.534202 |
| C25 | C34 | 1.533494 |
| C25 | H26 | 1.094552 |
| C27 | C30 | 1.521731 |
| C27 | H29 | 1.094444 |
| C27 | H28 | 1.091687 |
| C30 | C37 | 1.574286 |
| C30 | C39 | 1.535214 |
| O31 | H57 | 0.965440 |
| O32 | H33 | 0.958950 |
| C34 | C38 | 1.552815 |
| C34 | H35 | 1.091804 |
| C34 | H36 | 1.088856 |
| C37 | C38 | 1.541086 |
| C37 | C45 | 1.524441 |
| C37 | O43 | 1.409045 |
| C38 | H58 | 1.089405 |
| C38 | H62 | 1.087567 |
| C39 | H42 | 1.089619 |
| C39 | H40 | 1.088947 |
| C39 | H41 | 1.086492 |
| O43 | H44 | 0.964163 |
| C45 | C47 | 1.513963 |
| C45 | O46 | 1.212384 |
| C47 | O50 | 1.407728 |
| C47 | H48 | 1.093199 |
| C47 | H49 | 1.087710 |
| O50 | P51 | 1.601389 |
| P51 | O53 | 1.577259 |
| P51 | O55 | 1.567962 |
| P51 | O52 | 1.460922 |
| O53 | H54 | 0.965714 |
| O55 | H56 | 0.959233 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.73469195 | Eh |
| Nuclear Repulsion | 3540.56755023 | Eh |
| Electronic Energy | -5303.30224219 | Eh |
| One Electron Energy | -9434.29922329 | Eh |
| Two Electron Energy | 4130.99698111 | Eh |
| Potential Energy | -3517.49383353 | Eh |
| Kinetic Energy | 1754.75914158 | Eh |
| Virial Ratio | 2.00454510 | |
| Dispersion correction | -0.042401491 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.15207 | 27.32616 | -6.82591 |
| y | 12.11085 | -11.44949 | 0.66137 |
| z | -7.68694 | 7.78279 | 0.09586 |
| μ [Debye] | 17.43305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.73469195 | Eh |
| Final Single Point Energy | -1762.78278782 | |
| Nuclear Repulsion | 3540.56755023 | Eh |
| Zero point vibrational energy | 0.53210977 | Eh |
| Dispersion correction | -0.042401491 | Eh |
| Total enthalpy | -1762.22142815 | Eh |
| Final Gibbs free energy | -1762.30349289 | Eh |
Report data
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