GENERAL INFO
| Title: | CYPROTERONE_AC_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286043 |
| 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 | 1.732264 |
| O2 | C16 | 1.446664 |
| O2 | C28 | 1.345561 |
| O3 | C23 | 1.301372 |
| O3 | H59 | 0.964654 |
| O4 | C26 | 1.202220 |
| O5 | C28 | 1.200358 |
| C6 | C7 | 1.549388 |
| C6 | C20 | 1.544205 |
| C6 | C18 | 1.518530 |
| C6 | C8 | 1.516715 |
| C7 | C11 | 1.534206 |
| C7 | C14 | 1.532320 |
| C7 | H30 | 1.097835 |
| C8 | C12 | 1.521893 |
| C8 | C13 | 1.469305 |
| C8 | H31 | 1.081848 |
| C9 | C16 | 1.566553 |
| C9 | C10 | 1.541363 |
| C9 | C22 | 1.536499 |
| C9 | C15 | 1.528687 |
| C10 | C17 | 1.525520 |
| C10 | C11 | 1.525179 |
| C10 | H32 | 1.091184 |
| C11 | C21 | 1.484569 |
| C11 | H33 | 1.098329 |
| C12 | C13 | 1.533941 |
| C12 | C23 | 1.434672 |
| C12 | H34 | 1.079890 |
| C13 | H35 | 1.081627 |
| C13 | H36 | 1.080070 |
| C14 | C15 | 1.535884 |
| C14 | H37 | 1.092089 |
| C14 | H38 | 1.090789 |
| C15 | H39 | 1.092158 |
| C15 | H40 | 1.091581 |
| C16 | C26 | 1.549234 |
| C16 | C19 | 1.538929 |
| C17 | C19 | 1.543771 |
| C17 | H42 | 1.092632 |
| C17 | H41 | 1.088717 |
| C18 | C24 | 1.446633 |
| C18 | C25 | 1.369035 |
| C19 | H43 | 1.087290 |
| C19 | H44 | 1.085632 |
| C20 | H45 | 1.089889 |
| C20 | H47 | 1.089372 |
| C20 | H46 | 1.088358 |
| C21 | C24 | 1.341421 |
| C21 | H48 | 1.084162 |
| C22 | H51 | 1.090002 |
| C22 | H49 | 1.088621 |
| C22 | H50 | 1.088025 |
| C23 | C25 | 1.401728 |
| C25 | H52 | 1.082360 |
| C26 | C27 | 1.505262 |
| C27 | H53 | 1.090726 |
| C27 | H54 | 1.088826 |
| C27 | H55 | 1.086526 |
| C28 | C29 | 1.501296 |
| C29 | H58 | 1.090486 |
| C29 | H56 | 1.088512 |
| C29 | H57 | 1.085385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1693.59330774 | Eh |
| Nuclear Repulsion | 3185.00342016 | Eh |
| Electronic Energy | -4878.59672790 | Eh |
| One Electron Energy | -8623.54333099 | Eh |
| Two Electron Energy | 3744.94660309 | Eh |
| Potential Energy | -3380.02159432 | Eh |
| Kinetic Energy | 1686.42828658 | Eh |
| Virial Ratio | 2.00424864 | |
| Dispersion correction | -0.039914917 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.21301 | -24.97768 | -4.76467 |
| y | -21.83150 | 19.95882 | -1.87268 |
| z | -2.52445 | 3.29069 | 0.76624 |
| μ [Debye] | 13.15761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.59330774 | Eh |
| Final Single Point Energy | -1693.63696035 | |
| Nuclear Repulsion | 3185.00342016 | Eh |
| Zero point vibrational energy | 0.50417546 | Eh |
| Dispersion correction | -0.039914917 | Eh |
| Total enthalpy | -1693.10464896 | Eh |
| Final Gibbs free energy | -1693.18526134 | Eh |
Report data
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