GENERAL INFO
| Title: | Cyfluthrin_beta_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455573 |
| 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 | 1.720652 |
| Cl2 | C15 | 1.722463 |
| F3 | C23 | 1.336358 |
| O4 | C16 | 1.415226 |
| O4 | C14 | 1.344544 |
| O5 | C14 | 1.204020 |
| O6 | C24 | 1.372621 |
| O6 | C21 | 1.358403 |
| N7 | C18 | 1.148668 |
| C8 | C9 | 1.500629 |
| C8 | C11 | 1.509194 |
| C8 | C10 | 1.517137 |
| C8 | C12 | 1.510704 |
| C9 | H30 | 1.083607 |
| C9 | C13 | 1.468014 |
| C9 | C10 | 1.523035 |
| C10 | H31 | 1.084080 |
| C10 | C14 | 1.472950 |
| C11 | H33 | 1.087276 |
| C11 | H32 | 1.091606 |
| C11 | H34 | 1.092447 |
| C12 | H35 | 1.091644 |
| C12 | H36 | 1.090834 |
| C12 | H37 | 1.089172 |
| C13 | C15 | 1.326980 |
| C13 | H38 | 1.083385 |
| C16 | H39 | 1.093683 |
| C16 | C17 | 1.516921 |
| C16 | C18 | 1.469116 |
| C17 | C19 | 1.386953 |
| C17 | C20 | 1.388443 |
| C19 | H40 | 1.082211 |
| C19 | C21 | 1.384895 |
| C20 | H41 | 1.082309 |
| C20 | C22 | 1.387112 |
| C21 | C23 | 1.386947 |
| C22 | C23 | 1.377935 |
| C22 | H42 | 1.082226 |
| C24 | C26 | 1.386908 |
| C24 | C25 | 1.390334 |
| C25 | H43 | 1.082865 |
| C25 | C27 | 1.387158 |
| C26 | H44 | 1.082821 |
| C26 | C28 | 1.387833 |
| C27 | H45 | 1.082475 |
| C27 | C29 | 1.388774 |
| C28 | H46 | 1.082363 |
| C28 | C29 | 1.387614 |
| C29 | H47 | 1.082043 |
Solvation input
| CPCM Dielectric | -0.03499707Eh |
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 | -2149.93360117 | Eh |
| Nuclear Repulsion | 3035.87490181 | Eh |
| Electronic Energy | -5185.80850299 | Eh |
| One Electron Energy | -8984.29454354 | Eh |
| Two Electron Energy | 3798.48604055 | Eh |
| Potential Energy | -4293.39337661 | Eh |
| Kinetic Energy | 2143.45977544 | Eh |
| Virial Ratio | 2.00302027 | |
| Dispersion correction | -0.029205765 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.01161 | 0.79904 | -1.21257 |
| y | -24.08434 | 23.49218 | -0.59215 |
| z | -13.65114 | 11.45157 | -2.19957 |
| μ [Debye] | 6.55917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93360117 | Eh |
| Final Single Point Energy | -2149.96280694 | |
| CPCM Dielectric | -0.03499707 | Eh |
| Nuclear Repulsion | 3035.87490181 | Eh |
| Dispersion correction | -0.029205765 | Eh |
Report data
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