GENERAL INFO
| Title: | Cyfluthrin_beta_CONF190_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455522 |
| 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 | 1.720892 |
| Cl2 | C15 | 1.722425 |
| F3 | C23 | 1.335013 |
| O4 | C14 | 1.344739 |
| O4 | C16 | 1.425271 |
| O5 | C14 | 1.203418 |
| O6 | C24 | 1.372055 |
| O6 | C21 | 1.359942 |
| N7 | C18 | 1.148350 |
| C8 | C10 | 1.517339 |
| C8 | C9 | 1.500351 |
| C8 | C12 | 1.509868 |
| C8 | C11 | 1.509330 |
| C9 | C10 | 1.518407 |
| C9 | H30 | 1.084222 |
| C9 | C13 | 1.467703 |
| C10 | H31 | 1.083915 |
| C10 | C14 | 1.472002 |
| C11 | H32 | 1.091538 |
| C11 | H33 | 1.087196 |
| C11 | H34 | 1.091608 |
| C12 | H35 | 1.091375 |
| C12 | H37 | 1.091593 |
| C12 | H36 | 1.089306 |
| C13 | H38 | 1.083447 |
| C13 | C15 | 1.326574 |
| C16 | C17 | 1.506343 |
| C16 | H39 | 1.093877 |
| C16 | C18 | 1.463993 |
| C17 | C20 | 1.389831 |
| C17 | C19 | 1.389439 |
| C19 | H40 | 1.083425 |
| C19 | C21 | 1.384979 |
| C20 | H41 | 1.082914 |
| C20 | C22 | 1.384733 |
| C21 | C23 | 1.389812 |
| C22 | C23 | 1.378429 |
| C22 | H42 | 1.082174 |
| C24 | C26 | 1.388102 |
| C24 | C25 | 1.387764 |
| C25 | C27 | 1.388600 |
| C25 | H43 | 1.083134 |
| C26 | C28 | 1.386218 |
| C26 | H44 | 1.082885 |
| C27 | C29 | 1.387228 |
| C27 | H45 | 1.082369 |
| C28 | C29 | 1.388873 |
| C28 | H46 | 1.082442 |
| C29 | H47 | 1.081928 |
Solvation input
| CPCM Dielectric | -0.03136181Eh |
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 | -2149.93880155 | Eh |
| Nuclear Repulsion | 2824.84603989 | Eh |
| Electronic Energy | -4974.78484144 | Eh |
| One Electron Energy | -8562.70096668 | Eh |
| Two Electron Energy | 3587.91612524 | Eh |
| Potential Energy | -4293.40702690 | Eh |
| Kinetic Energy | 2143.46822535 | Eh |
| Virial Ratio | 2.00301874 | |
| Dispersion correction | -0.022966799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.31332 | -5.92558 | -0.61226 |
| y | -32.04307 | 30.53677 | -1.50629 |
| z | -0.33176 | 1.32190 | 0.99014 |
| μ [Debye] | 4.83888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93880155 | Eh |
| Final Single Point Energy | -2149.96176835 | |
| CPCM Dielectric | -0.03136181 | Eh |
| Nuclear Repulsion | 2824.84603989 | Eh |
| Dispersion correction | -0.022966799 | Eh |
Report data
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