GENERAL INFO
| Title: | Cyfluthrin_beta_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455510 |
| 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 | 1.720135 |
| Cl2 | C15 | 1.722714 |
| F3 | C23 | 1.336671 |
| O4 | C16 | 1.418284 |
| O4 | C14 | 1.340935 |
| O5 | C14 | 1.203723 |
| O6 | C21 | 1.352900 |
| O6 | C24 | 1.376146 |
| N7 | C18 | 1.148357 |
| C8 | C9 | 1.503073 |
| C8 | C11 | 1.508626 |
| C8 | C10 | 1.515999 |
| C8 | C12 | 1.509043 |
| C9 | C10 | 1.515400 |
| C9 | C13 | 1.469266 |
| C9 | H30 | 1.083369 |
| C10 | H31 | 1.084647 |
| C10 | C14 | 1.474915 |
| C11 | H32 | 1.091704 |
| C11 | H34 | 1.087888 |
| C11 | H33 | 1.091416 |
| C12 | H36 | 1.091676 |
| C12 | H37 | 1.091377 |
| C12 | H35 | 1.089481 |
| C13 | C15 | 1.327208 |
| C13 | H38 | 1.083663 |
| C16 | C18 | 1.464990 |
| C16 | H39 | 1.095029 |
| C16 | C17 | 1.511317 |
| C17 | C19 | 1.392098 |
| C17 | C20 | 1.383628 |
| C19 | H40 | 1.083318 |
| C19 | C21 | 1.384590 |
| C20 | H41 | 1.082065 |
| C20 | C22 | 1.388742 |
| C21 | C23 | 1.393526 |
| C22 | H42 | 1.082191 |
| C22 | C23 | 1.374545 |
| C24 | C25 | 1.385073 |
| C24 | C26 | 1.387099 |
| C25 | H43 | 1.082726 |
| C25 | C27 | 1.388400 |
| C26 | H44 | 1.083202 |
| C26 | C28 | 1.387172 |
| C27 | C29 | 1.387444 |
| C27 | H45 | 1.082099 |
| C28 | H46 | 1.082224 |
| C28 | C29 | 1.388632 |
| C29 | H47 | 1.081864 |
Solvation input
| CPCM Dielectric | -0.03300126Eh |
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 | -2149.93613707 | Eh |
| Nuclear Repulsion | 3093.90821776 | Eh |
| Electronic Energy | -5243.84435484 | Eh |
| One Electron Energy | -9101.04677720 | Eh |
| Two Electron Energy | 3857.20242236 | Eh |
| Potential Energy | -4293.41507290 | Eh |
| Kinetic Energy | 2143.47893583 | Eh |
| Virial Ratio | 2.00301249 | |
| Dispersion correction | -0.028072458 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.86166 | -0.07979 | -0.94145 |
| y | 21.10374 | -19.79248 | 1.31127 |
| z | -1.36212 | 0.52536 | -0.83676 |
| μ [Debye] | 4.62154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93613707 | Eh |
| Final Single Point Energy | -2149.96420953 | |
| CPCM Dielectric | -0.03300126 | Eh |
| Nuclear Repulsion | 3093.90821776 | Eh |
| Dispersion correction | -0.028072458 | Eh |
Report data
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