GENERAL INFO
| Title: | Cyfluthrin_beta_CONF298_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455543 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.719007 |
| Cl2 | C15 | 1.720207 |
| F3 | C23 | 1.335840 |
| O4 | C16 | 1.417405 |
| O4 | C14 | 1.345846 |
| O5 | C14 | 1.203575 |
| O6 | C24 | 1.371601 |
| O6 | C21 | 1.356895 |
| N7 | C18 | 1.148487 |
| C8 | C9 | 1.489391 |
| C8 | C12 | 1.508635 |
| C8 | C10 | 1.525053 |
| C8 | C11 | 1.508086 |
| C9 | C13 | 1.480017 |
| C9 | C10 | 1.510412 |
| C9 | H30 | 1.087764 |
| C10 | C14 | 1.469819 |
| C10 | H31 | 1.084089 |
| C11 | H32 | 1.091906 |
| C11 | H34 | 1.091736 |
| C11 | H33 | 1.088058 |
| C12 | H37 | 1.090496 |
| C12 | H35 | 1.091650 |
| C12 | H36 | 1.091421 |
| C13 | C15 | 1.325296 |
| C13 | H38 | 1.084283 |
| C16 | H39 | 1.095019 |
| C16 | C18 | 1.465405 |
| C16 | C17 | 1.511741 |
| C17 | C20 | 1.389390 |
| C17 | C19 | 1.387498 |
| C19 | H40 | 1.083831 |
| C19 | C21 | 1.387095 |
| C20 | C22 | 1.385875 |
| C20 | H41 | 1.082457 |
| C21 | C23 | 1.388409 |
| C22 | H42 | 1.082444 |
| C22 | C23 | 1.379316 |
| C24 | C25 | 1.387222 |
| C24 | C26 | 1.389688 |
| C25 | C27 | 1.387313 |
| C25 | H43 | 1.083349 |
| C26 | H44 | 1.083259 |
| C26 | C28 | 1.387718 |
| C27 | H45 | 1.082646 |
| C27 | C29 | 1.388678 |
| C28 | H46 | 1.082881 |
| C28 | C29 | 1.388648 |
| C29 | H47 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.03213491Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.93700861 | Eh |
| Nuclear Repulsion | 2892.03991606 | Eh |
| Electronic Energy | -5041.97692468 | Eh |
| One Electron Energy | -8697.40382409 | Eh |
| Two Electron Energy | 3655.42689941 | Eh |
| Potential Energy | -4293.39723898 | Eh |
| Kinetic Energy | 2143.46023036 | Eh |
| Virial Ratio | 2.00302165 | |
| Dispersion correction | -0.024463239 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.90195 | -15.18012 | -0.27817 |
| y | -11.41177 | 12.02560 | 0.61383 |
| z | 12.29723 | -10.78756 | 1.50967 |
| μ [Debye] | 4.20226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93700861 | Eh |
| Final Single Point Energy | -2149.96147185 | |
| CPCM Dielectric | -0.03213491 | Eh |
| Nuclear Repulsion | 2892.03991606 | Eh |
| Dispersion correction | -0.024463239 | Eh |
Report data
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