GENERAL INFO
| Title: | Cyfluthrin_beta_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455596 |
| 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 | 1.721482 |
| Cl2 | C15 | 1.723179 |
| F3 | C23 | 1.335125 |
| O4 | C14 | 1.344574 |
| O4 | C16 | 1.424565 |
| O5 | C14 | 1.203754 |
| O6 | C21 | 1.357318 |
| O6 | C24 | 1.372289 |
| N7 | C18 | 1.148420 |
| C8 | C9 | 1.499053 |
| C8 | C11 | 1.508714 |
| C8 | C10 | 1.516075 |
| C8 | C12 | 1.509992 |
| C9 | C13 | 1.467018 |
| C9 | H30 | 1.084118 |
| C9 | C10 | 1.522261 |
| C10 | C14 | 1.472022 |
| C10 | H31 | 1.083683 |
| C11 | H33 | 1.091741 |
| C11 | H34 | 1.087026 |
| C11 | H32 | 1.091705 |
| C12 | H36 | 1.091332 |
| C12 | H37 | 1.089344 |
| C12 | H35 | 1.091582 |
| C13 | H38 | 1.083491 |
| C13 | C15 | 1.327265 |
| C16 | C17 | 1.507230 |
| C16 | H39 | 1.094056 |
| C16 | C18 | 1.464907 |
| C17 | C20 | 1.386857 |
| C17 | C19 | 1.390790 |
| C19 | C21 | 1.383490 |
| C19 | H40 | 1.084444 |
| C20 | C22 | 1.387684 |
| C20 | H41 | 1.082016 |
| C21 | C23 | 1.390497 |
| C22 | C23 | 1.377568 |
| C22 | H42 | 1.082284 |
| C24 | C26 | 1.386785 |
| C24 | C25 | 1.389074 |
| C25 | H43 | 1.082918 |
| C25 | C27 | 1.387549 |
| C26 | H44 | 1.082827 |
| C26 | C28 | 1.387408 |
| C27 | C29 | 1.388207 |
| C27 | H45 | 1.082372 |
| C28 | H46 | 1.082314 |
| C28 | C29 | 1.388020 |
| C29 | H47 | 1.081962 |
Solvation input
| CPCM Dielectric | -0.03148448Eh |
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 | -2149.93938279 | Eh |
| Nuclear Repulsion | 2859.31069180 | Eh |
| Electronic Energy | -5009.25007459 | Eh |
| One Electron Energy | -8631.78139607 | Eh |
| Two Electron Energy | 3622.53132148 | Eh |
| Potential Energy | -4293.40127479 | Eh |
| Kinetic Energy | 2143.46189200 | Eh |
| Virial Ratio | 2.00302198 | |
| Dispersion correction | -0.023260474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.60411 | -7.82230 | -0.21819 |
| y | -19.56115 | 19.64767 | 0.08652 |
| z | -16.69325 | 15.41034 | -1.28291 |
| μ [Debye] | 3.31503 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93938279 | Eh |
| Final Single Point Energy | -2149.96264326 | |
| CPCM Dielectric | -0.03148448 | Eh |
| Nuclear Repulsion | 2859.3106918 | Eh |
| Dispersion correction | -0.023260474 | Eh |
Report data
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