GENERAL INFO
| Title: | Hydrocortisone_Phos |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285943 |
| 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 | 1.521682 |
| C1 | C5 | 1.509417 |
| C1 | H6 | 1.094538 |
| C1 | H61 | 1.088765 |
| C2 | C9 | 1.539857 |
| C2 | H60 | 1.094482 |
| C2 | H7 | 1.092132 |
| C3 | C9 | 1.524348 |
| C3 | C12 | 1.500199 |
| C3 | C4 | 1.335243 |
| C4 | C5 | 1.475798 |
| C4 | H8 | 1.084198 |
| C5 | O32 | 1.207977 |
| C9 | C10 | 1.565792 |
| C9 | C20 | 1.547518 |
| C10 | C24 | 1.543557 |
| C10 | C18 | 1.541384 |
| C10 | H11 | 1.099524 |
| C12 | C15 | 1.521767 |
| C12 | H14 | 1.095461 |
| C12 | H13 | 1.089490 |
| C15 | C18 | 1.526133 |
| C15 | H17 | 1.096072 |
| C15 | H16 | 1.091441 |
| C18 | C26 | 1.524972 |
| C18 | H19 | 1.094471 |
| C20 | H21 | 1.092184 |
| C20 | H22 | 1.089915 |
| C20 | H23 | 1.088680 |
| C24 | C28 | 1.533085 |
| C24 | O33 | 1.419450 |
| C24 | H25 | 1.094398 |
| C26 | C31 | 1.537591 |
| C26 | C35 | 1.526861 |
| C26 | H27 | 1.101749 |
| C28 | C31 | 1.527211 |
| C28 | H30 | 1.093477 |
| C28 | H29 | 1.091704 |
| C31 | C38 | 1.578496 |
| C31 | C42 | 1.534639 |
| O33 | H34 | 0.955358 |
| C35 | C39 | 1.545852 |
| C35 | H36 | 1.090493 |
| C35 | H37 | 1.088219 |
| C38 | C39 | 1.545315 |
| C38 | C48 | 1.507564 |
| C38 | O46 | 1.420120 |
| C39 | H40 | 1.089574 |
| C39 | H41 | 1.087991 |
| C42 | H43 | 1.090843 |
| C42 | H45 | 1.088561 |
| C42 | H44 | 1.084406 |
| O46 | H47 | 0.957511 |
| C48 | C50 | 1.520167 |
| C48 | O49 | 1.213470 |
| C50 | O53 | 1.442140 |
| C50 | H52 | 1.090394 |
| C50 | H51 | 1.086048 |
| O53 | P54 | 1.537758 |
| P54 | O58 | 1.557510 |
| P54 | O56 | 1.540695 |
| P54 | O55 | 1.526071 |
| O55 | H62 | 1.003871 |
| O56 | H57 | 0.962048 |
| O58 | H59 | 0.962587 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.71831580 | Eh |
| Nuclear Repulsion | 3450.97310838 | Eh |
| Electronic Energy | -5213.69142418 | Eh |
| One Electron Energy | -9252.55986162 | Eh |
| Two Electron Energy | 4038.86843745 | Eh |
| Potential Energy | -3517.47014740 | Eh |
| Kinetic Energy | 1754.75183161 | Eh |
| Virial Ratio | 2.00453995 | |
| Dispersion correction | -0.040989609 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.03679 | 41.82992 | 7.79313 |
| y | 7.62758 | -7.85379 | -0.22621 |
| z | -6.06702 | 6.59637 | 0.52935 |
| μ [Debye] | 19.86253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.7183158 | Eh |
| Final Single Point Energy | -1762.7648267 | |
| Nuclear Repulsion | 3450.97310838 | Eh |
| Zero point vibrational energy | 0.52831153 | Eh |
| Dispersion correction | -0.040989609 | Eh |
| Total enthalpy | -1762.2063811 | Eh |
| Final Gibbs free energy | -1762.29071431 | Eh |
Report data
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