GENERAL INFO
| Title: | HALCINONIDE_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285954 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C24H33ClFO5 |
| 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 | C28 | 1.745984 |
| F2 | C12 | 1.411369 |
| O3 | C23 | 1.450232 |
| O3 | C11 | 1.392777 |
| O4 | C23 | 1.418972 |
| O4 | C14 | 1.397651 |
| O5 | C16 | 1.413950 |
| O5 | H52 | 0.955779 |
| O6 | C22 | 1.264840 |
| O6 | H64 | 0.970978 |
| O7 | C31 | 1.206876 |
| C8 | C11 | 1.585056 |
| C8 | C9 | 1.537885 |
| C8 | C19 | 1.533385 |
| C8 | C15 | 1.524954 |
| C9 | C13 | 1.525609 |
| C9 | C10 | 1.524686 |
| C9 | H32 | 1.090459 |
| C10 | C12 | 1.542016 |
| C10 | C18 | 1.528551 |
| C10 | H33 | 1.093148 |
| C11 | C14 | 1.559344 |
| C11 | C22 | 1.487813 |
| C12 | C17 | 1.565373 |
| C12 | C16 | 1.550145 |
| C13 | C14 | 1.542965 |
| C13 | H34 | 1.090989 |
| C13 | H35 | 1.088084 |
| C14 | H36 | 1.094461 |
| C15 | C16 | 1.533368 |
| C15 | H38 | 1.092986 |
| C15 | H37 | 1.090046 |
| C16 | H39 | 1.092041 |
| C17 | C25 | 1.547632 |
| C17 | C24 | 1.540947 |
| C17 | C20 | 1.526172 |
| C18 | C21 | 1.521971 |
| C18 | H41 | 1.092790 |
| C18 | H40 | 1.091240 |
| C19 | H43 | 1.094455 |
| C19 | H44 | 1.090775 |
| C19 | H42 | 1.084627 |
| C20 | C21 | 1.501182 |
| C20 | C27 | 1.333289 |
| C21 | H45 | 1.095614 |
| C21 | H46 | 1.089158 |
| C22 | C28 | 1.477670 |
| C23 | C29 | 1.514069 |
| C23 | C30 | 1.512451 |
| C24 | C26 | 1.522354 |
| C24 | H48 | 1.093133 |
| C24 | H47 | 1.090469 |
| C25 | H49 | 1.089403 |
| C25 | H51 | 1.089321 |
| C25 | H50 | 1.087758 |
| C26 | C31 | 1.509711 |
| C26 | H54 | 1.094519 |
| C26 | H53 | 1.088551 |
| C27 | C31 | 1.477069 |
| C27 | H55 | 1.084021 |
| C28 | H57 | 1.093139 |
| C28 | H56 | 1.092864 |
| C29 | H60 | 1.090898 |
| C29 | H59 | 1.089215 |
| C29 | H58 | 1.088478 |
| C30 | H63 | 1.088895 |
| C30 | H61 | 1.088507 |
| C30 | H62 | 1.087958 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1870.48413963 | Eh |
| Nuclear Repulsion | 3753.26938617 | Eh |
| Electronic Energy | -5623.75352580 | Eh |
| One Electron Energy | -10000.66884147 | Eh |
| Two Electron Energy | 4376.91531567 | Eh |
| Potential Energy | -3733.15160529 | Eh |
| Kinetic Energy | 1862.66746565 | Eh |
| Virial Ratio | 2.00419649 | |
| Dispersion correction | -0.046772214 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.32331 | -18.98877 | -4.66546 |
| y | 9.86007 | -10.42557 | -0.56551 |
| z | 9.83819 | -8.19957 | 1.63861 |
| μ [Debye] | 12.65074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1870.48413963 | Eh |
| Final Single Point Energy | -1870.53470693 | |
| Nuclear Repulsion | 3753.26938617 | Eh |
| Zero point vibrational energy | 0.54824449 | Eh |
| Dispersion correction | -0.046772214 | Eh |
| Total enthalpy | -1869.95643681 | Eh |
| Final Gibbs free energy | -1870.04022224 | Eh |
Report data
This HTML file
