GENERAL INFO
| Title: | Cyfluthrin_beta_CONF189_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455520 |
| 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 | 1.720961 |
| Cl2 | C15 | 1.723184 |
| F3 | C23 | 1.334885 |
| O4 | C16 | 1.426817 |
| O4 | C14 | 1.345467 |
| O5 | C14 | 1.203742 |
| O6 | C24 | 1.371218 |
| O6 | C21 | 1.358875 |
| N7 | C18 | 1.148258 |
| C8 | C12 | 1.508920 |
| C8 | C11 | 1.509228 |
| C8 | C10 | 1.517251 |
| C8 | C9 | 1.500923 |
| C9 | H30 | 1.084055 |
| C9 | C10 | 1.516958 |
| C9 | C13 | 1.467920 |
| C10 | H31 | 1.084152 |
| C10 | C14 | 1.472812 |
| C11 | H32 | 1.091956 |
| C11 | H34 | 1.087715 |
| C11 | H33 | 1.091383 |
| C12 | H35 | 1.089329 |
| C12 | H37 | 1.091337 |
| C12 | H36 | 1.091542 |
| C13 | C15 | 1.327093 |
| C13 | H38 | 1.083448 |
| C16 | C18 | 1.463841 |
| C16 | C17 | 1.508088 |
| C16 | H39 | 1.093415 |
| C17 | C19 | 1.391896 |
| C17 | C20 | 1.388221 |
| C19 | H40 | 1.083282 |
| C19 | C21 | 1.383722 |
| C20 | H41 | 1.082737 |
| C20 | C22 | 1.386354 |
| C21 | C23 | 1.391131 |
| C22 | H42 | 1.082267 |
| C22 | C23 | 1.376841 |
| C24 | C26 | 1.387663 |
| C24 | C25 | 1.388877 |
| C25 | H43 | 1.083107 |
| C25 | C27 | 1.385854 |
| C26 | H44 | 1.083386 |
| C26 | C28 | 1.389488 |
| C27 | C29 | 1.389152 |
| C27 | H45 | 1.082574 |
| C28 | C29 | 1.387297 |
| C28 | H46 | 1.082502 |
| C29 | H47 | 1.082248 |
Solvation input
| CPCM Dielectric | -0.03071254Eh |
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 | -2149.93885467 | Eh |
| Nuclear Repulsion | 2859.95649129 | Eh |
| Electronic Energy | -5009.89534596 | Eh |
| One Electron Energy | -8632.74023547 | Eh |
| Two Electron Energy | 3622.84488951 | Eh |
| Potential Energy | -4293.38620100 | Eh |
| Kinetic Energy | 2143.44734632 | Eh |
| Virial Ratio | 2.00302854 | |
| Dispersion correction | -0.023283398 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.72024 | -2.71147 | -0.99123 |
| y | -32.08089 | 30.19876 | -1.88213 |
| z | 3.60765 | -2.57064 | 1.03701 |
| μ [Debye] | 6.01517 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93885467 | Eh |
| Final Single Point Energy | -2149.96213807 | |
| CPCM Dielectric | -0.03071254 | Eh |
| Nuclear Repulsion | 2859.95649129 | Eh |
| Dispersion correction | -0.023283398 | Eh |
Report data
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