GENERAL INFO
| Title: | CYPROTERONE_AC_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286042 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C24H30ClO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.730796 |
| O2 | C16 | 1.446730 |
| O2 | C28 | 1.345641 |
| O3 | C23 | 1.302493 |
| O3 | H59 | 0.963592 |
| O4 | C26 | 1.202217 |
| O5 | C28 | 1.200248 |
| C6 | C7 | 1.549334 |
| C6 | C20 | 1.544056 |
| C6 | C18 | 1.518749 |
| C6 | C8 | 1.516753 |
| C7 | C11 | 1.534079 |
| C7 | C14 | 1.532395 |
| C7 | H30 | 1.097871 |
| C8 | C12 | 1.521049 |
| C8 | C13 | 1.469963 |
| C8 | H31 | 1.081894 |
| C9 | C16 | 1.566519 |
| C9 | C10 | 1.541370 |
| C9 | C22 | 1.536525 |
| C9 | C15 | 1.528646 |
| C10 | C17 | 1.525545 |
| C10 | C11 | 1.525126 |
| C10 | H32 | 1.091234 |
| C11 | C21 | 1.484854 |
| C11 | H33 | 1.098236 |
| C12 | C13 | 1.534081 |
| C12 | C23 | 1.439651 |
| C12 | H34 | 1.082434 |
| C13 | H35 | 1.081592 |
| C13 | H36 | 1.080242 |
| C14 | C15 | 1.535904 |
| C14 | H37 | 1.092109 |
| C14 | H38 | 1.090969 |
| C15 | H39 | 1.092170 |
| C15 | H40 | 1.091611 |
| C16 | C26 | 1.549173 |
| C16 | C19 | 1.538917 |
| C17 | C19 | 1.543765 |
| C17 | H42 | 1.092604 |
| C17 | H41 | 1.088665 |
| C18 | C24 | 1.447211 |
| C18 | C25 | 1.369143 |
| C19 | H43 | 1.087299 |
| C19 | H44 | 1.085637 |
| C20 | H45 | 1.089914 |
| C20 | H47 | 1.089463 |
| C20 | H46 | 1.088252 |
| C21 | C24 | 1.341579 |
| C21 | H48 | 1.084104 |
| C22 | H51 | 1.090027 |
| C22 | H49 | 1.088596 |
| C22 | H50 | 1.088014 |
| C23 | C25 | 1.398142 |
| C25 | H52 | 1.080144 |
| C26 | C27 | 1.505348 |
| C27 | H53 | 1.090723 |
| C27 | H54 | 1.088831 |
| C27 | H55 | 1.086533 |
| C28 | C29 | 1.501363 |
| C29 | H58 | 1.090495 |
| C29 | H56 | 1.088506 |
| C29 | H57 | 1.085393 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1693.59207547 | Eh |
| Nuclear Repulsion | 3184.63743345 | Eh |
| Electronic Energy | -4878.22950891 | Eh |
| One Electron Energy | -8622.95063679 | Eh |
| Two Electron Energy | 3744.72112788 | Eh |
| Potential Energy | -3380.01931591 | Eh |
| Kinetic Energy | 1686.42724044 | Eh |
| Virial Ratio | 2.00424853 | |
| Dispersion correction | -0.039928549 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.22918 | -25.00273 | -4.77355 |
| y | -23.39732 | 20.48093 | -2.91639 |
| z | -2.31395 | 3.30554 | 0.99160 |
| μ [Debye] | 14.44032 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.59207547 | Eh |
| Final Single Point Energy | -1693.63574155 | |
| Nuclear Repulsion | 3184.63743345 | Eh |
| Zero point vibrational energy | 0.50415922 | Eh |
| Dispersion correction | -0.039928549 | Eh |
| Total enthalpy | -1693.10343846 | Eh |
| Final Gibbs free energy | -1693.1840559 | Eh |
Report data
This HTML file
