GENERAL INFO
| Title: | Cyfluthrin_beta_CONF165_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455509 |
| 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 | 1.719242 |
| Cl2 | C15 | 1.719437 |
| F3 | C23 | 1.335141 |
| O4 | C14 | 1.344583 |
| O4 | C16 | 1.426684 |
| O5 | C14 | 1.204701 |
| O6 | C21 | 1.357309 |
| O6 | C24 | 1.373386 |
| N7 | C18 | 1.148290 |
| C8 | C10 | 1.523856 |
| C8 | C12 | 1.509653 |
| C8 | C9 | 1.487962 |
| C8 | C11 | 1.508471 |
| C9 | C13 | 1.479215 |
| C9 | H30 | 1.087619 |
| C9 | C10 | 1.514452 |
| C10 | C14 | 1.469751 |
| C10 | H31 | 1.083678 |
| C11 | H33 | 1.087468 |
| C11 | H34 | 1.091690 |
| C11 | H32 | 1.091795 |
| C12 | H35 | 1.090621 |
| C12 | H36 | 1.091903 |
| C12 | H37 | 1.091280 |
| C13 | H38 | 1.084096 |
| C13 | C15 | 1.325075 |
| C16 | C18 | 1.463816 |
| C16 | H39 | 1.093992 |
| C16 | C17 | 1.506359 |
| C17 | C20 | 1.389969 |
| C17 | C19 | 1.387600 |
| C19 | H40 | 1.082638 |
| C19 | C21 | 1.386173 |
| C20 | H41 | 1.082757 |
| C20 | C22 | 1.384745 |
| C21 | C23 | 1.388333 |
| C22 | H42 | 1.082119 |
| C22 | C23 | 1.379069 |
| C24 | C25 | 1.386403 |
| C24 | C26 | 1.389508 |
| C25 | H43 | 1.082715 |
| C25 | C27 | 1.387766 |
| C26 | H44 | 1.082868 |
| C26 | C28 | 1.387391 |
| C27 | H45 | 1.082247 |
| C27 | C29 | 1.387751 |
| C28 | C29 | 1.388339 |
| C28 | H46 | 1.082611 |
| C29 | H47 | 1.081977 |
Solvation input
| CPCM Dielectric | -0.03053706Eh |
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 | -2149.93617194 | Eh |
| Nuclear Repulsion | 2987.06907171 | Eh |
| Electronic Energy | -5137.00524364 | Eh |
| One Electron Energy | -8887.31493678 | Eh |
| Two Electron Energy | 3750.30969313 | Eh |
| Potential Energy | -4293.42301476 | Eh |
| Kinetic Energy | 2143.48684283 | Eh |
| Virial Ratio | 2.00300880 | |
| Dispersion correction | -0.026494526 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.11622 | 8.06611 | -2.05010 |
| y | -28.38834 | 27.14821 | -1.24014 |
| z | 3.48408 | -2.71885 | 0.76523 |
| μ [Debye] | 6.39323 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93617194 | Eh |
| Final Single Point Energy | -2149.96266646 | |
| CPCM Dielectric | -0.03053706 | Eh |
| Nuclear Repulsion | 2987.06907171 | Eh |
| Dispersion correction | -0.026494526 | Eh |
Report data
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