GENERAL INFO
| Title: | Dexamethasone_Phos_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286030 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C22H31FO8P |
| 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 | 1.423134 |
| C1 | C2 | 1.340112 |
| C1 | H6 | 1.080951 |
| C2 | C9 | 1.485841 |
| C2 | H7 | 1.083615 |
| C3 | C9 | 1.498377 |
| C3 | C11 | 1.487961 |
| C3 | C4 | 1.354934 |
| C4 | C5 | 1.411257 |
| C4 | H8 | 1.084159 |
| C5 | O31 | 1.302548 |
| C9 | C10 | 1.584063 |
| C9 | C19 | 1.558307 |
| C10 | C23 | 1.548269 |
| C10 | C17 | 1.539502 |
| C10 | F57 | 1.405830 |
| C11 | C14 | 1.535976 |
| C11 | H13 | 1.093862 |
| C11 | H12 | 1.088962 |
| C14 | C17 | 1.527632 |
| C14 | H16 | 1.090999 |
| C14 | H15 | 1.089399 |
| C17 | C25 | 1.523661 |
| C17 | H18 | 1.091619 |
| C19 | H21 | 1.090173 |
| C19 | H22 | 1.086011 |
| C19 | H20 | 1.083711 |
| C23 | C27 | 1.527996 |
| C23 | O32 | 1.414220 |
| C23 | H24 | 1.096780 |
| C25 | C30 | 1.534893 |
| C25 | C34 | 1.533039 |
| C25 | H26 | 1.091522 |
| C27 | C30 | 1.522613 |
| C27 | H29 | 1.094426 |
| C27 | H28 | 1.089990 |
| C30 | C37 | 1.574232 |
| C30 | C39 | 1.535637 |
| O31 | H58 | 0.963752 |
| O32 | H33 | 0.959304 |
| C34 | C38 | 1.557916 |
| C34 | H35 | 1.092353 |
| C34 | H36 | 1.089928 |
| C37 | C38 | 1.550953 |
| C37 | C45 | 1.524930 |
| C37 | O43 | 1.405295 |
| C38 | C59 | 1.520307 |
| C38 | H63 | 1.091426 |
| C39 | H42 | 1.088995 |
| C39 | H40 | 1.088604 |
| C39 | H41 | 1.086734 |
| O43 | H44 | 0.964203 |
| C45 | C47 | 1.514683 |
| C45 | O46 | 1.212345 |
| C47 | O50 | 1.408413 |
| C47 | H48 | 1.093413 |
| C47 | H49 | 1.087115 |
| O50 | P51 | 1.600759 |
| P51 | O53 | 1.576475 |
| P51 | O55 | 1.567308 |
| P51 | O52 | 1.461893 |
| O53 | H54 | 0.965556 |
| O55 | H56 | 0.959352 |
| C59 | H62 | 1.091999 |
| C59 | H60 | 1.090196 |
| C59 | H61 | 1.088299 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1900.08999371 | Eh |
| Nuclear Repulsion | 3961.54657060 | Eh |
| Electronic Energy | -5861.63656432 | Eh |
| One Electron Energy | -10463.25096782 | Eh |
| Two Electron Energy | 4601.61440351 | Eh |
| Potential Energy | -3791.72851383 | Eh |
| Kinetic Energy | 1891.63852012 | Eh |
| Virial Ratio | 2.00446781 | |
| Dispersion correction | -0.044795219 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.43813 | -9.80193 | 5.63619 |
| y | 20.39760 | -19.92460 | 0.47300 |
| z | 13.07662 | -12.56235 | 0.51426 |
| μ [Debye] | 14.43573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1900.08999371 | Eh |
| Final Single Point Energy | -1900.14074627 | |
| Nuclear Repulsion | 3961.5465706 | Eh |
| Zero point vibrational energy | 0.52852653 | Eh |
| Dispersion correction | -0.044795219 | Eh |
| Total enthalpy | -1899.58109131 | Eh |
| Final Gibbs free energy | -1899.66650004 | Eh |
Report data
This HTML file
