GENERAL INFO
| Title: | DEXAMETHASONE_PHOS_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286029 |
| 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 | 1.425626 |
| C1 | C2 | 1.340447 |
| C1 | H6 | 1.083353 |
| C2 | C9 | 1.484820 |
| C2 | H7 | 1.083725 |
| C3 | C9 | 1.498941 |
| C3 | C11 | 1.488318 |
| C3 | C4 | 1.354553 |
| C4 | C5 | 1.408715 |
| C4 | H8 | 1.081719 |
| C5 | O31 | 1.302963 |
| C9 | C10 | 1.583537 |
| C9 | C19 | 1.558760 |
| C10 | C23 | 1.548741 |
| C10 | C17 | 1.539556 |
| C10 | F57 | 1.405725 |
| C11 | C14 | 1.535593 |
| C11 | H13 | 1.094042 |
| C11 | H12 | 1.088713 |
| C14 | C17 | 1.527724 |
| C14 | H16 | 1.090962 |
| C14 | H15 | 1.089424 |
| C17 | C25 | 1.523550 |
| C17 | H18 | 1.091652 |
| C19 | H21 | 1.090144 |
| C19 | H22 | 1.085965 |
| C19 | H20 | 1.083723 |
| C23 | C27 | 1.527849 |
| C23 | O32 | 1.414370 |
| C23 | H24 | 1.096952 |
| C25 | C30 | 1.534956 |
| C25 | C34 | 1.533098 |
| C25 | H26 | 1.091529 |
| C27 | C30 | 1.522524 |
| C27 | H29 | 1.094445 |
| C27 | H28 | 1.089984 |
| C30 | C37 | 1.574166 |
| C30 | C39 | 1.535645 |
| O31 | H58 | 0.963587 |
| O32 | H33 | 0.959325 |
| C34 | C38 | 1.557887 |
| C34 | H35 | 1.092347 |
| C34 | H36 | 1.089873 |
| C37 | C38 | 1.550912 |
| C37 | C45 | 1.524841 |
| C37 | O43 | 1.405256 |
| C38 | C59 | 1.520300 |
| C38 | H63 | 1.091460 |
| C39 | H42 | 1.088979 |
| C39 | H40 | 1.088600 |
| C39 | H41 | 1.086746 |
| O43 | H44 | 0.964171 |
| C45 | C47 | 1.514697 |
| C45 | O46 | 1.212412 |
| C47 | O50 | 1.408536 |
| C47 | H48 | 1.093403 |
| C47 | H49 | 1.087069 |
| O50 | P51 | 1.600604 |
| P51 | O53 | 1.576480 |
| P51 | O55 | 1.567334 |
| P51 | O52 | 1.461955 |
| O53 | H54 | 0.965613 |
| O55 | H56 | 0.959357 |
| C59 | H62 | 1.092022 |
| C59 | H60 | 1.090183 |
| C59 | H61 | 1.088287 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1900.08989442 | Eh |
| Nuclear Repulsion | 3961.57458148 | Eh |
| Electronic Energy | -5861.66447590 | Eh |
| One Electron Energy | -10463.33804926 | Eh |
| Two Electron Energy | 4601.67357336 | Eh |
| Potential Energy | -3791.72855387 | Eh |
| Kinetic Energy | 1891.63865945 | Eh |
| Virial Ratio | 2.00446768 | |
| Dispersion correction | -0.044787805 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.91666 | -9.57950 | 5.33717 |
| y | 19.02791 | -19.55046 | -0.52255 |
| z | 12.67223 | -12.40059 | 0.27164 |
| μ [Debye] | 13.64834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1900.08989442 | Eh |
| Final Single Point Energy | -1900.14064764 | |
| Nuclear Repulsion | 3961.57458148 | Eh |
| Zero point vibrational energy | 0.52854799 | Eh |
| Dispersion correction | -0.044787805 | Eh |
| Total enthalpy | -1899.58097242 | Eh |
| Final Gibbs free energy | -1899.66637363 | Eh |
Report data
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