GENERAL INFO
| Title: | Cyfluthrin_beta_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455484 |
| 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 | 1.721147 |
| Cl2 | C15 | 1.722395 |
| F3 | C23 | 1.335607 |
| O4 | C14 | 1.345426 |
| O4 | C16 | 1.423665 |
| O5 | C14 | 1.203158 |
| O6 | C24 | 1.372758 |
| O6 | C21 | 1.354960 |
| N7 | C18 | 1.148496 |
| C8 | C9 | 1.500609 |
| C8 | C11 | 1.509105 |
| C8 | C12 | 1.510135 |
| C8 | C10 | 1.517651 |
| C9 | H30 | 1.083937 |
| C9 | C13 | 1.467488 |
| C9 | C10 | 1.518568 |
| C10 | H31 | 1.084006 |
| C10 | C14 | 1.472673 |
| C11 | H33 | 1.087393 |
| C11 | H34 | 1.091693 |
| C11 | H32 | 1.091345 |
| C12 | H36 | 1.091423 |
| C12 | H37 | 1.089186 |
| C12 | H35 | 1.091703 |
| C13 | C15 | 1.327206 |
| C13 | H38 | 1.083475 |
| C16 | C17 | 1.505737 |
| C16 | H39 | 1.093152 |
| C16 | C18 | 1.465029 |
| C17 | C20 | 1.386247 |
| C17 | C19 | 1.391446 |
| C19 | H40 | 1.083984 |
| C19 | C21 | 1.383924 |
| C20 | C22 | 1.388260 |
| C20 | H41 | 1.082147 |
| C21 | C23 | 1.392171 |
| C22 | C23 | 1.376173 |
| C22 | H42 | 1.082220 |
| C24 | C26 | 1.386265 |
| C24 | C25 | 1.388982 |
| C25 | H43 | 1.082899 |
| C25 | C27 | 1.387169 |
| C26 | H44 | 1.082751 |
| C26 | C28 | 1.387758 |
| C27 | H45 | 1.082299 |
| C27 | C29 | 1.388451 |
| C28 | H46 | 1.082249 |
| C28 | C29 | 1.387552 |
| C29 | H47 | 1.081927 |
Solvation input
| CPCM Dielectric | -0.03152822Eh |
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 | -2149.93890274 | Eh |
| Nuclear Repulsion | 2842.72100547 | Eh |
| Electronic Energy | -4992.65990821 | Eh |
| One Electron Energy | -8598.50530833 | Eh |
| Two Electron Energy | 3605.84540012 | Eh |
| Potential Energy | -4293.40545607 | Eh |
| Kinetic Energy | 2143.46655333 | Eh |
| Virial Ratio | 2.00301957 | |
| Dispersion correction | -0.022830543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.31877 | -11.19002 | 0.12875 |
| y | -13.14629 | 13.30711 | 0.16083 |
| z | -16.09602 | 14.32345 | -1.77257 |
| μ [Debye] | 4.53583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93890274 | Eh |
| Final Single Point Energy | -2149.96173329 | |
| CPCM Dielectric | -0.03152822 | Eh |
| Nuclear Repulsion | 2842.72100547 | Eh |
| Dispersion correction | -0.022830543 | Eh |
Report data
This HTML file
