GENERAL INFO
| Title: | Hydrocortisone_Phos_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285945 |
| 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 | 1.521374 |
| C1 | C5 | 1.480843 |
| C1 | H6 | 1.097015 |
| C1 | H61 | 1.092562 |
| C2 | C9 | 1.535775 |
| C2 | H60 | 1.092989 |
| C2 | H7 | 1.088397 |
| C3 | C9 | 1.505860 |
| C3 | C11 | 1.485930 |
| C3 | C4 | 1.371648 |
| C4 | C5 | 1.391681 |
| C4 | H8 | 1.082132 |
| C5 | O31 | 1.297549 |
| C9 | C10 | 1.566429 |
| C9 | C19 | 1.552026 |
| C10 | C23 | 1.543571 |
| C10 | C17 | 1.541983 |
| C10 | H59 | 1.099788 |
| C11 | C14 | 1.529581 |
| C11 | H13 | 1.097392 |
| C11 | H12 | 1.089350 |
| C14 | C17 | 1.525097 |
| C14 | H16 | 1.094269 |
| C14 | H15 | 1.089923 |
| C17 | C25 | 1.522137 |
| C17 | H18 | 1.093090 |
| C19 | H21 | 1.092197 |
| C19 | H22 | 1.086926 |
| C19 | H20 | 1.084504 |
| C23 | C27 | 1.530277 |
| C23 | O32 | 1.419236 |
| C23 | H24 | 1.096863 |
| C25 | C30 | 1.534185 |
| C25 | C34 | 1.533527 |
| C25 | H26 | 1.094523 |
| C27 | C30 | 1.521636 |
| C27 | H29 | 1.094479 |
| C27 | H28 | 1.091671 |
| C30 | C37 | 1.574286 |
| C30 | C39 | 1.535211 |
| O31 | H57 | 0.964405 |
| O32 | H33 | 0.958971 |
| C34 | C38 | 1.552825 |
| C34 | H35 | 1.091795 |
| C34 | H36 | 1.088804 |
| C37 | C38 | 1.541062 |
| C37 | C45 | 1.524343 |
| C37 | O43 | 1.408985 |
| C38 | H58 | 1.089436 |
| C38 | H62 | 1.087564 |
| C39 | H42 | 1.089610 |
| C39 | H40 | 1.088909 |
| C39 | H41 | 1.086507 |
| O43 | H44 | 0.964140 |
| C45 | C47 | 1.513985 |
| C45 | O46 | 1.212435 |
| C47 | O50 | 1.407878 |
| C47 | H48 | 1.093192 |
| C47 | H49 | 1.087657 |
| O50 | P51 | 1.601224 |
| P51 | O53 | 1.577264 |
| P51 | O55 | 1.567999 |
| P51 | O52 | 1.460977 |
| O53 | H54 | 0.965752 |
| O55 | H56 | 0.959244 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.73447280 | Eh |
| Nuclear Repulsion | 3541.03768246 | Eh |
| Electronic Energy | -5303.77215526 | Eh |
| One Electron Energy | -9435.26573768 | Eh |
| Two Electron Energy | 4131.49358242 | Eh |
| Potential Energy | -3517.49306734 | Eh |
| Kinetic Energy | 1754.75859454 | Eh |
| Virial Ratio | 2.00454529 | |
| Dispersion correction | -0.042443584 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.75628 | 27.15954 | -6.59674 |
| y | 10.70776 | -11.08853 | -0.38078 |
| z | -7.54170 | 7.74423 | 0.20253 |
| μ [Debye] | 16.80339 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.7344728 | Eh |
| Final Single Point Energy | -1762.78261444 | |
| Nuclear Repulsion | 3541.03768246 | Eh |
| Zero point vibrational energy | 0.53219259 | Eh |
| Dispersion correction | -0.042443584 | Eh |
| Total enthalpy | -1762.22117388 | Eh |
| Final Gibbs free energy | -1762.30323267 | Eh |
Report data
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