GENERAL INFO
| Title: | Cyfluthrin_beta_CONF302_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455548 |
| 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 | 1.719196 |
| Cl2 | C15 | 1.719523 |
| F3 | C23 | 1.336393 |
| O4 | C16 | 1.426307 |
| O4 | C14 | 1.344332 |
| O5 | C14 | 1.204695 |
| O6 | C24 | 1.376133 |
| O6 | C21 | 1.353597 |
| N7 | C18 | 1.148237 |
| C8 | C11 | 1.508466 |
| C8 | C10 | 1.524307 |
| C8 | C12 | 1.509364 |
| C8 | C9 | 1.488375 |
| C9 | C13 | 1.479281 |
| C9 | H30 | 1.087616 |
| C9 | C10 | 1.513465 |
| C10 | H31 | 1.084017 |
| C10 | C14 | 1.469961 |
| C11 | H33 | 1.087814 |
| C11 | H32 | 1.091771 |
| C11 | H34 | 1.091532 |
| C12 | H37 | 1.091823 |
| C12 | H36 | 1.090551 |
| C12 | H35 | 1.091240 |
| C13 | H38 | 1.084361 |
| C13 | C15 | 1.325299 |
| C16 | C17 | 1.507491 |
| C16 | H39 | 1.093916 |
| C16 | C18 | 1.464444 |
| C17 | C20 | 1.387459 |
| C17 | C19 | 1.391890 |
| C19 | H40 | 1.082353 |
| C19 | C21 | 1.385905 |
| C20 | H41 | 1.082798 |
| C20 | C22 | 1.386705 |
| C21 | C23 | 1.392518 |
| C22 | H42 | 1.082288 |
| C22 | C23 | 1.375684 |
| C24 | C26 | 1.385158 |
| C24 | C25 | 1.388061 |
| C25 | H43 | 1.083396 |
| C25 | C27 | 1.387087 |
| C26 | H44 | 1.082978 |
| C26 | C28 | 1.389081 |
| C27 | H45 | 1.082384 |
| C27 | C29 | 1.389460 |
| C28 | H46 | 1.082572 |
| C28 | C29 | 1.387582 |
| C29 | H47 | 1.082208 |
Solvation input
| CPCM Dielectric | -0.02964739Eh |
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 | -2149.93684375 | Eh |
| Nuclear Repulsion | 2937.17013381 | Eh |
| Electronic Energy | -5087.10697756 | Eh |
| One Electron Energy | -8787.81932527 | Eh |
| Two Electron Energy | 3700.71234771 | Eh |
| Potential Energy | -4293.40293032 | Eh |
| Kinetic Energy | 2143.46608657 | Eh |
| Virial Ratio | 2.00301883 | |
| Dispersion correction | -0.024493696 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.32766 | 3.71743 | -1.61023 |
| y | -26.46090 | 25.25759 | -1.20331 |
| z | 6.64150 | -5.73718 | 0.90431 |
| μ [Debye] | 5.60267 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93684375 | Eh |
| Final Single Point Energy | -2149.96133744 | |
| CPCM Dielectric | -0.02964739 | Eh |
| Nuclear Repulsion | 2937.17013381 | Eh |
| Dispersion correction | -0.024493696 | Eh |
Report data
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