GENERAL INFO
| Title: | Cyfluthrin_beta_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455561 |
| 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 | 1.721287 |
| Cl2 | C15 | 1.723006 |
| F3 | C23 | 1.335170 |
| O4 | C14 | 1.343120 |
| O4 | C16 | 1.424568 |
| O5 | C14 | 1.203900 |
| O6 | C21 | 1.356473 |
| O6 | C24 | 1.370616 |
| N7 | C18 | 1.148305 |
| C8 | C11 | 1.509057 |
| C8 | C12 | 1.509592 |
| C8 | C10 | 1.518056 |
| C8 | C9 | 1.501528 |
| C9 | C13 | 1.467683 |
| C9 | C10 | 1.515891 |
| C9 | H30 | 1.084082 |
| C10 | C14 | 1.472301 |
| C10 | H31 | 1.084172 |
| C11 | H33 | 1.087939 |
| C11 | H34 | 1.091962 |
| C11 | H32 | 1.091820 |
| C12 | H35 | 1.089545 |
| C12 | H37 | 1.091395 |
| C12 | H36 | 1.091759 |
| C13 | C15 | 1.327174 |
| C13 | H38 | 1.083451 |
| C16 | C17 | 1.509237 |
| C16 | H39 | 1.094538 |
| C16 | C18 | 1.463811 |
| C17 | C20 | 1.389587 |
| C17 | C19 | 1.387469 |
| C19 | H40 | 1.083072 |
| C19 | C21 | 1.385999 |
| C20 | H41 | 1.083106 |
| C20 | C22 | 1.385459 |
| C21 | C23 | 1.388484 |
| C22 | H42 | 1.082338 |
| C22 | C23 | 1.378951 |
| C24 | C25 | 1.388900 |
| C24 | C26 | 1.387346 |
| C25 | H43 | 1.082962 |
| C25 | C27 | 1.387778 |
| C26 | H44 | 1.082872 |
| C26 | C28 | 1.386705 |
| C27 | C29 | 1.388135 |
| C27 | H45 | 1.082415 |
| C28 | H46 | 1.082286 |
| C28 | C29 | 1.387991 |
| C29 | H47 | 1.081908 |
Solvation input
| CPCM Dielectric | -0.03189761Eh |
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 | -2149.93915307 | Eh |
| Nuclear Repulsion | 2923.06975543 | Eh |
| Electronic Energy | -5073.00890850 | Eh |
| One Electron Energy | -8759.01201285 | Eh |
| Two Electron Energy | 3686.00310435 | Eh |
| Potential Energy | -4293.40778706 | Eh |
| Kinetic Energy | 2143.46863398 | Eh |
| Virial Ratio | 2.00301871 | |
| Dispersion correction | -0.024677472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.03702 | -10.83826 | -0.80125 |
| y | -14.02474 | 13.79076 | -0.23398 |
| z | 9.07364 | -7.84894 | 1.22469 |
| μ [Debye] | 3.76719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93915307 | Eh |
| Final Single Point Energy | -2149.96383054 | |
| CPCM Dielectric | -0.03189761 | Eh |
| Nuclear Repulsion | 2923.06975543 | Eh |
| Dispersion correction | -0.024677472 | Eh |
Report data
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