GENERAL INFO
| Title: | HALCINONIDE_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285950 |
| 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 | 1.784135 |
| F2 | C12 | 1.413227 |
| O3 | C23 | 1.428280 |
| O3 | C11 | 1.409586 |
| O4 | C14 | 1.415622 |
| O4 | C23 | 1.408744 |
| O5 | C16 | 1.416239 |
| O5 | H52 | 0.957431 |
| O6 | C22 | 1.201588 |
| O7 | C31 | 1.295243 |
| O7 | H64 | 0.965582 |
| C8 | C11 | 1.565686 |
| C8 | C9 | 1.538050 |
| C8 | C19 | 1.534839 |
| C8 | C15 | 1.526314 |
| C9 | C13 | 1.522613 |
| C9 | C10 | 1.522125 |
| C9 | H32 | 1.095054 |
| C10 | C12 | 1.535810 |
| C10 | C18 | 1.526521 |
| C10 | H33 | 1.092061 |
| C11 | C14 | 1.566268 |
| C11 | C22 | 1.535942 |
| C12 | C17 | 1.567421 |
| C12 | C16 | 1.545237 |
| C13 | C14 | 1.528557 |
| C13 | H34 | 1.090913 |
| C13 | H35 | 1.088855 |
| C14 | H36 | 1.089603 |
| C15 | C16 | 1.529479 |
| C15 | H38 | 1.093349 |
| C15 | H37 | 1.089808 |
| C16 | H39 | 1.095388 |
| C17 | C25 | 1.550901 |
| C17 | C24 | 1.536897 |
| C17 | C20 | 1.509284 |
| C18 | C21 | 1.528482 |
| C18 | H41 | 1.090779 |
| C18 | H40 | 1.089016 |
| C19 | H44 | 1.090485 |
| C19 | H43 | 1.088120 |
| C19 | H42 | 1.086796 |
| C20 | C21 | 1.485551 |
| C20 | C27 | 1.369640 |
| C21 | H45 | 1.098023 |
| C21 | H46 | 1.089414 |
| C22 | C28 | 1.523550 |
| C23 | C29 | 1.522761 |
| C23 | C30 | 1.509696 |
| C24 | C26 | 1.520815 |
| C24 | H47 | 1.090106 |
| C24 | H48 | 1.088453 |
| C25 | H49 | 1.091454 |
| C25 | H50 | 1.086624 |
| C25 | H51 | 1.084038 |
| C26 | C31 | 1.476051 |
| C26 | H54 | 1.097025 |
| C26 | H53 | 1.089729 |
| C27 | C31 | 1.395331 |
| C27 | H55 | 1.084535 |
| C28 | H57 | 1.085680 |
| C28 | H56 | 1.083853 |
| C29 | H60 | 1.090967 |
| C29 | H59 | 1.089590 |
| C29 | H58 | 1.088806 |
| C30 | H63 | 1.088918 |
| C30 | H62 | 1.088692 |
| C30 | H61 | 1.088583 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1870.52721449 | Eh |
| Nuclear Repulsion | 3777.84487722 | Eh |
| Electronic Energy | -5648.37209171 | Eh |
| One Electron Energy | -10053.63326285 | Eh |
| Two Electron Energy | 4405.26117114 | Eh |
| Potential Energy | -3733.23368199 | Eh |
| Kinetic Energy | 1862.70646749 | Eh |
| Virial Ratio | 2.00419859 | |
| Dispersion correction | -0.046775502 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.97581 | 5.17136 | -6.80445 |
| y | -11.65486 | 10.72324 | -0.93161 |
| z | 5.40117 | -5.90504 | -0.50387 |
| μ [Debye] | 17.50381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1870.52721449 | Eh |
| Final Single Point Energy | -1870.57768956 | |
| Nuclear Repulsion | 3777.84487722 | Eh |
| Zero point vibrational energy | 0.54994722 | Eh |
| Dispersion correction | -0.046775502 | Eh |
| Total enthalpy | -1869.99789244 | Eh |
| Final Gibbs free energy | -1870.08139597 | Eh |
Report data
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