GENERAL INFO
| Title: | Dexamethasone_Phos |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286028 |
| 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 | 1.477100 |
| C1 | C2 | 1.326314 |
| C1 | H6 | 1.082605 |
| C2 | C9 | 1.504763 |
| C2 | H7 | 1.085072 |
| C3 | C9 | 1.517062 |
| C3 | C11 | 1.499375 |
| C3 | C4 | 1.331000 |
| C4 | C5 | 1.473176 |
| C4 | H8 | 1.083773 |
| C5 | O31 | 1.211946 |
| C9 | C10 | 1.565769 |
| C9 | C19 | 1.547786 |
| C10 | C23 | 1.549764 |
| C10 | C17 | 1.543430 |
| C10 | F59 | 1.409412 |
| C11 | C14 | 1.527772 |
| C11 | H13 | 1.093435 |
| C11 | H12 | 1.089225 |
| C14 | C17 | 1.531454 |
| C14 | H16 | 1.092835 |
| C14 | H15 | 1.091114 |
| C17 | C25 | 1.524804 |
| C17 | H18 | 1.093804 |
| C19 | H21 | 1.089769 |
| C19 | H22 | 1.089150 |
| C19 | H20 | 1.085781 |
| C23 | C27 | 1.537525 |
| C23 | O32 | 1.410521 |
| C23 | H24 | 1.089353 |
| C25 | C30 | 1.537804 |
| C25 | C34 | 1.526774 |
| C25 | H26 | 1.096724 |
| C27 | C30 | 1.526538 |
| C27 | H29 | 1.093450 |
| C27 | H28 | 1.090053 |
| C30 | C37 | 1.577585 |
| C30 | C40 | 1.536903 |
| O32 | H33 | 0.955936 |
| C34 | C38 | 1.551770 |
| C34 | H35 | 1.091436 |
| C34 | H36 | 1.089218 |
| C37 | C38 | 1.558152 |
| C37 | C46 | 1.509126 |
| C37 | O44 | 1.414560 |
| C38 | C60 | 1.521492 |
| C38 | H39 | 1.089459 |
| C40 | H41 | 1.090309 |
| C40 | H42 | 1.089111 |
| C40 | H43 | 1.087387 |
| O44 | H45 | 0.958035 |
| C46 | C48 | 1.520251 |
| C46 | O47 | 1.214288 |
| C48 | O51 | 1.442067 |
| C48 | H50 | 1.090572 |
| C48 | H49 | 1.086142 |
| O51 | P52 | 1.538608 |
| P52 | O56 | 1.556498 |
| P52 | O54 | 1.540152 |
| P52 | O53 | 1.525854 |
| O53 | H57 | 1.005072 |
| O54 | H55 | 0.962242 |
| O56 | H58 | 0.962660 |
| C60 | H61 | 1.091397 |
| C60 | H63 | 1.090139 |
| C60 | H62 | 1.089503 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1900.06112053 | Eh |
| Nuclear Repulsion | 3865.00430190 | Eh |
| Electronic Energy | -5765.06542243 | Eh |
| One Electron Energy | -10267.65553787 | Eh |
| Two Electron Energy | 4502.59011544 | Eh |
| Potential Energy | -3791.68408186 | Eh |
| Kinetic Energy | 1891.62296133 | Eh |
| Virial Ratio | 2.00446080 | |
| Dispersion correction | -0.043410859 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.76795 | -23.52480 | -8.75686 |
| y | 17.27856 | -16.92550 | 0.35306 |
| z | 11.03740 | -10.69547 | 0.34194 |
| μ [Debye] | 22.29319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1900.06112053 | Eh |
| Final Single Point Energy | -1900.11030378 | |
| Nuclear Repulsion | 3865.0043019 | Eh |
| Zero point vibrational energy | 0.52478838 | Eh |
| Dispersion correction | -0.043410859 | Eh |
| Total enthalpy | -1899.55353132 | Eh |
| Final Gibbs free energy | -1899.64121783 | Eh |
Report data
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