GENERAL INFO
| Title: | Cyfluthrin_beta_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455591 |
| 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 | 1.720572 |
| Cl2 | C15 | 1.723360 |
| F3 | C23 | 1.335353 |
| O4 | C14 | 1.343469 |
| O4 | C16 | 1.424457 |
| O5 | C14 | 1.203639 |
| O6 | C21 | 1.356380 |
| O6 | C24 | 1.371765 |
| N7 | C18 | 1.148207 |
| C8 | C9 | 1.501574 |
| C8 | C11 | 1.508848 |
| C8 | C12 | 1.509564 |
| C8 | C10 | 1.517236 |
| C9 | C13 | 1.468214 |
| C9 | H30 | 1.084288 |
| C9 | C10 | 1.517314 |
| C10 | C14 | 1.472886 |
| C10 | H31 | 1.084104 |
| C11 | H33 | 1.086901 |
| C11 | H32 | 1.090687 |
| C11 | H34 | 1.091332 |
| C12 | H35 | 1.091290 |
| C12 | H37 | 1.089166 |
| C12 | H36 | 1.090979 |
| C13 | C15 | 1.327076 |
| C13 | H38 | 1.083456 |
| C16 | H39 | 1.093854 |
| C16 | C17 | 1.507739 |
| C16 | C18 | 1.464620 |
| C17 | C19 | 1.391524 |
| C17 | C20 | 1.386674 |
| C19 | H40 | 1.084317 |
| C19 | C21 | 1.384012 |
| C20 | H41 | 1.082028 |
| C20 | C22 | 1.387699 |
| C21 | C23 | 1.391621 |
| C22 | C23 | 1.377133 |
| C22 | H42 | 1.082311 |
| C24 | C25 | 1.387199 |
| C24 | C26 | 1.389325 |
| C25 | H43 | 1.083311 |
| C25 | C27 | 1.387291 |
| C26 | H44 | 1.082913 |
| C26 | C28 | 1.387736 |
| C27 | H45 | 1.082436 |
| C27 | C29 | 1.388472 |
| C28 | H46 | 1.082616 |
| C28 | C29 | 1.388257 |
| C29 | H47 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.03146389Eh |
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 | -2149.93946298 | Eh |
| Nuclear Repulsion | 2864.97914573 | Eh |
| Electronic Energy | -5014.91860871 | Eh |
| One Electron Energy | -8643.09128655 | Eh |
| Two Electron Energy | 3628.17267785 | Eh |
| Potential Energy | -4293.39868033 | Eh |
| Kinetic Energy | 2143.45921735 | Eh |
| Virial Ratio | 2.00302327 | |
| Dispersion correction | -0.023469184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.39421 | -5.84960 | -0.45539 |
| y | -25.08357 | 24.82702 | -0.25655 |
| z | -11.01630 | 10.05164 | -0.96466 |
| μ [Debye] | 2.78877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93946298 | Eh |
| Final Single Point Energy | -2149.96293216 | |
| CPCM Dielectric | -0.03146389 | Eh |
| Nuclear Repulsion | 2864.97914573 | Eh |
| Dispersion correction | -0.023469184 | Eh |
Report data
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