GENERAL INFO
| Title: | Cyfluthrin_beta_CONF290_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455540 |
| 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 | 1.719423 |
| Cl2 | C15 | 1.720191 |
| F3 | C23 | 1.336587 |
| O4 | C16 | 1.417715 |
| O4 | C14 | 1.345275 |
| O5 | C14 | 1.203643 |
| O6 | C21 | 1.354785 |
| O6 | C24 | 1.372357 |
| N7 | C18 | 1.148318 |
| C8 | C9 | 1.489657 |
| C8 | C12 | 1.508677 |
| C8 | C10 | 1.524823 |
| C8 | C11 | 1.508186 |
| C9 | C13 | 1.479592 |
| C9 | C10 | 1.508993 |
| C9 | H30 | 1.087581 |
| C10 | C14 | 1.470135 |
| C10 | H31 | 1.084188 |
| C11 | H32 | 1.091720 |
| C11 | H34 | 1.091952 |
| C11 | H33 | 1.088238 |
| C12 | H35 | 1.090576 |
| C12 | H36 | 1.091767 |
| C12 | H37 | 1.091356 |
| C13 | C15 | 1.324970 |
| C13 | H38 | 1.084125 |
| C16 | C18 | 1.465438 |
| C16 | C17 | 1.511773 |
| C16 | H39 | 1.095536 |
| C17 | C20 | 1.388364 |
| C17 | C19 | 1.387142 |
| C19 | C21 | 1.387070 |
| C19 | H40 | 1.083369 |
| C20 | C22 | 1.385982 |
| C20 | H41 | 1.082107 |
| C21 | C23 | 1.389584 |
| C22 | H42 | 1.082248 |
| C22 | C23 | 1.377996 |
| C24 | C25 | 1.389025 |
| C24 | C26 | 1.386386 |
| C25 | C27 | 1.387323 |
| C25 | H43 | 1.082876 |
| C26 | H44 | 1.082734 |
| C26 | C28 | 1.387578 |
| C27 | H45 | 1.082329 |
| C27 | C29 | 1.388498 |
| C28 | C29 | 1.387719 |
| C28 | H46 | 1.082297 |
| C29 | H47 | 1.081993 |
Solvation input
| CPCM Dielectric | -0.03217299Eh |
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 | -2149.93668528 | Eh |
| Nuclear Repulsion | 2901.47366807 | Eh |
| Electronic Energy | -5051.41035335 | Eh |
| One Electron Energy | -8716.28137258 | Eh |
| Two Electron Energy | 3664.87101924 | Eh |
| Potential Energy | -4293.41600017 | Eh |
| Kinetic Energy | 2143.47931489 | Eh |
| Virial Ratio | 2.00301256 | |
| Dispersion correction | -0.024710775 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.08605 | -14.57914 | -0.49310 |
| y | -12.17701 | 12.56702 | 0.39001 |
| z | 11.79700 | -10.37515 | 1.42186 |
| μ [Debye] | 3.95160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93668528 | Eh |
| Final Single Point Energy | -2149.96139606 | |
| CPCM Dielectric | -0.03217299 | Eh |
| Nuclear Repulsion | 2901.47366807 | Eh |
| Dispersion correction | -0.024710775 | Eh |
Report data
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