GENERAL INFO
| Title: | Cyfluthrin_beta_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455601 |
| 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 | 1.719424 |
| Cl2 | C15 | 1.719579 |
| F3 | C23 | 1.335479 |
| O4 | C14 | 1.346101 |
| O4 | C16 | 1.421975 |
| O5 | C14 | 1.204332 |
| O6 | C21 | 1.356379 |
| O6 | C24 | 1.373181 |
| N7 | C18 | 1.148651 |
| C8 | C12 | 1.508948 |
| C8 | C11 | 1.507585 |
| C8 | C10 | 1.521845 |
| C8 | C9 | 1.486572 |
| C9 | C13 | 1.478816 |
| C9 | H30 | 1.087696 |
| C9 | C10 | 1.518230 |
| C10 | H31 | 1.083909 |
| C10 | C14 | 1.468784 |
| C11 | H34 | 1.091635 |
| C11 | H33 | 1.091405 |
| C11 | H32 | 1.087636 |
| C12 | H37 | 1.091276 |
| C12 | H35 | 1.090670 |
| C12 | H36 | 1.091786 |
| C13 | H38 | 1.084372 |
| C13 | C15 | 1.325626 |
| C16 | H39 | 1.092459 |
| C16 | C18 | 1.466980 |
| C16 | C17 | 1.510908 |
| C17 | C19 | 1.387555 |
| C17 | C20 | 1.389892 |
| C19 | C21 | 1.386913 |
| C19 | H40 | 1.083114 |
| C20 | C22 | 1.384871 |
| C20 | H41 | 1.082437 |
| C21 | C23 | 1.389014 |
| C22 | H42 | 1.082362 |
| C22 | C23 | 1.378093 |
| C24 | C26 | 1.389397 |
| C24 | C25 | 1.386156 |
| C25 | H43 | 1.082879 |
| C25 | C27 | 1.387925 |
| C26 | H44 | 1.083278 |
| C26 | C28 | 1.387438 |
| C27 | H45 | 1.082354 |
| C27 | C29 | 1.387734 |
| C28 | C29 | 1.388796 |
| C28 | H46 | 1.082378 |
| C29 | H47 | 1.082145 |
Solvation input
| CPCM Dielectric | -0.03245821Eh |
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 | -2149.93420258 | Eh |
| Nuclear Repulsion | 3096.67946316 | Eh |
| Electronic Energy | -5246.61366574 | Eh |
| One Electron Energy | -9107.60745681 | Eh |
| Two Electron Energy | 3860.99379107 | Eh |
| Potential Energy | -4293.41867105 | Eh |
| Kinetic Energy | 2143.48446847 | Eh |
| Virial Ratio | 2.00300900 | |
| Dispersion correction | -0.027742067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.52299 | 13.65397 | -0.86903 |
| y | 8.89865 | -6.88825 | 2.01041 |
| z | 27.82492 | -28.85194 | -1.02702 |
| μ [Debye] | 6.14869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93420258 | Eh |
| Final Single Point Energy | -2149.96194465 | |
| CPCM Dielectric | -0.03245821 | Eh |
| Nuclear Repulsion | 3096.67946316 | Eh |
| Dispersion correction | -0.027742067 | Eh |
Report data
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