GENERAL INFO
| Title: | Betamethasone_Phos |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286136 |
| 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 | 1.477001 |
| C1 | C2 | 1.326364 |
| C1 | H6 | 1.082596 |
| C2 | C9 | 1.504841 |
| C2 | H7 | 1.085002 |
| C3 | C9 | 1.516955 |
| C3 | C11 | 1.499333 |
| C3 | C4 | 1.331025 |
| C4 | C5 | 1.473132 |
| C4 | H8 | 1.083762 |
| C5 | O31 | 1.212020 |
| C9 | C10 | 1.565527 |
| C9 | C19 | 1.548307 |
| C10 | C23 | 1.550257 |
| C10 | C17 | 1.543674 |
| C10 | F58 | 1.409398 |
| C11 | C14 | 1.527582 |
| C11 | H13 | 1.093590 |
| C11 | H12 | 1.089239 |
| C14 | C17 | 1.531355 |
| C14 | H16 | 1.092780 |
| C14 | H15 | 1.091099 |
| C17 | C25 | 1.525469 |
| C17 | H18 | 1.093429 |
| C19 | H21 | 1.089743 |
| C19 | H22 | 1.089165 |
| C19 | H20 | 1.085702 |
| C23 | C27 | 1.536570 |
| C23 | O32 | 1.410648 |
| C23 | H24 | 1.089306 |
| C25 | C30 | 1.538019 |
| C25 | C34 | 1.521745 |
| C25 | H26 | 1.097136 |
| C27 | C30 | 1.526158 |
| C27 | H29 | 1.093549 |
| C27 | H28 | 1.089539 |
| C30 | C37 | 1.579392 |
| C30 | C39 | 1.537147 |
| O32 | H33 | 0.955928 |
| C34 | C38 | 1.545983 |
| C34 | H35 | 1.092480 |
| C34 | H36 | 1.088725 |
| C37 | C38 | 1.577252 |
| C37 | C45 | 1.508339 |
| C37 | O43 | 1.419538 |
| C38 | C59 | 1.522312 |
| C38 | H63 | 1.091825 |
| C39 | H40 | 1.089619 |
| C39 | H41 | 1.089266 |
| C39 | H42 | 1.086792 |
| O43 | H44 | 0.957873 |
| C45 | C47 | 1.522234 |
| C45 | O46 | 1.213717 |
| C47 | O50 | 1.442456 |
| C47 | H49 | 1.090180 |
| C47 | H48 | 1.085907 |
| O50 | P51 | 1.536765 |
| P51 | O55 | 1.557044 |
| P51 | O53 | 1.540340 |
| P51 | O52 | 1.527118 |
| O52 | H56 | 1.001407 |
| O53 | H54 | 0.962202 |
| O55 | H57 | 0.962641 |
| C59 | H60 | 1.090491 |
| C59 | H62 | 1.090304 |
| C59 | H61 | 1.088843 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1900.05674196 | Eh |
| Nuclear Repulsion | 3867.12946527 | Eh |
| Electronic Energy | -5767.18620724 | Eh |
| One Electron Energy | -10271.99162928 | Eh |
| Two Electron Energy | 4504.80542205 | Eh |
| Potential Energy | -3791.67601374 | Eh |
| Kinetic Energy | 1891.61927177 | Eh |
| Virial Ratio | 2.00446045 | |
| Dispersion correction | -0.043513277 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.28353 | -22.23337 | -8.94984 |
| y | 19.23950 | -18.57223 | 0.66728 |
| z | 10.71416 | -10.63639 | 0.07777 |
| μ [Debye] | 22.81269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1900.05674196 | Eh |
| Final Single Point Energy | -1900.10612103 | |
| Nuclear Repulsion | 3867.12946527 | Eh |
| Zero point vibrational energy | 0.5250544 | Eh |
| Dispersion correction | -0.043513277 | Eh |
| Total enthalpy | -1899.54925212 | Eh |
| Final Gibbs free energy | -1899.63663195 | Eh |
Report data
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