GENERAL INFO
| Title: | Cyfluthrin_beta_CONF147_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455501 |
| 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 | 1.721318 |
| Cl2 | C15 | 1.723269 |
| F3 | C23 | 1.335383 |
| O4 | C16 | 1.427540 |
| O4 | C14 | 1.344292 |
| O5 | C14 | 1.203332 |
| O6 | C21 | 1.360021 |
| O6 | C24 | 1.370602 |
| N7 | C18 | 1.147996 |
| C8 | C12 | 1.509492 |
| C8 | C11 | 1.509199 |
| C8 | C10 | 1.518600 |
| C8 | C9 | 1.502400 |
| C9 | C10 | 1.514493 |
| C9 | H30 | 1.084163 |
| C9 | C13 | 1.467887 |
| C10 | H31 | 1.084081 |
| C10 | C14 | 1.472309 |
| C11 | H32 | 1.091464 |
| C11 | H33 | 1.087632 |
| C11 | H34 | 1.091751 |
| C12 | H37 | 1.091566 |
| C12 | H35 | 1.091441 |
| C12 | H36 | 1.089382 |
| C13 | H38 | 1.083484 |
| C13 | C15 | 1.326984 |
| C16 | C17 | 1.507778 |
| C16 | C18 | 1.462762 |
| C16 | H39 | 1.093573 |
| C17 | C20 | 1.388744 |
| C17 | C19 | 1.391058 |
| C19 | H40 | 1.083179 |
| C19 | C21 | 1.383694 |
| C20 | C22 | 1.386576 |
| C20 | H41 | 1.082762 |
| C21 | C23 | 1.390137 |
| C22 | H42 | 1.082184 |
| C22 | C23 | 1.377829 |
| C24 | C26 | 1.387547 |
| C24 | C25 | 1.388855 |
| C25 | H43 | 1.082903 |
| C25 | C27 | 1.385640 |
| C26 | H44 | 1.083094 |
| C26 | C28 | 1.389124 |
| C27 | C29 | 1.389120 |
| C27 | H45 | 1.082504 |
| C28 | H46 | 1.082367 |
| C28 | C29 | 1.387112 |
| C29 | H47 | 1.081976 |
Solvation input
| CPCM Dielectric | -0.03074457Eh |
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 | -2149.93874083 | Eh |
| Nuclear Repulsion | 2847.92669700 | Eh |
| Electronic Energy | -4997.86543783 | Eh |
| One Electron Energy | -8608.77456364 | Eh |
| Two Electron Energy | 3610.90912582 | Eh |
| Potential Energy | -4293.39468492 | Eh |
| Kinetic Energy | 2143.45594409 | Eh |
| Virial Ratio | 2.00302446 | |
| Dispersion correction | -0.023446685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.52105 | -10.66852 | -0.14747 |
| y | -30.19160 | 28.72678 | -1.46482 |
| z | 2.25395 | -1.14269 | 1.11125 |
| μ [Debye] | 4.68845 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93874083 | Eh |
| Final Single Point Energy | -2149.96218751 | |
| CPCM Dielectric | -0.03074457 | Eh |
| Nuclear Repulsion | 2847.926697 | Eh |
| Dispersion correction | -0.023446685 | Eh |
Report data
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