GENERAL INFO
| Title: | Cyfluthrin_beta_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455473 |
| 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 | 1.720937 |
| Cl2 | C15 | 1.722550 |
| F3 | C23 | 1.336829 |
| O4 | C16 | 1.419393 |
| O4 | C14 | 1.344173 |
| O5 | C14 | 1.203046 |
| O6 | C24 | 1.371596 |
| O6 | C21 | 1.354789 |
| N7 | C18 | 1.148813 |
| C8 | C10 | 1.517586 |
| C8 | C9 | 1.502661 |
| C8 | C12 | 1.509062 |
| C8 | C11 | 1.508471 |
| C9 | C10 | 1.513695 |
| C9 | C13 | 1.468444 |
| C9 | H30 | 1.084155 |
| C10 | H31 | 1.084323 |
| C10 | C14 | 1.472994 |
| C11 | H33 | 1.087786 |
| C11 | H34 | 1.091766 |
| C11 | H32 | 1.091387 |
| C12 | H37 | 1.089250 |
| C12 | H36 | 1.091299 |
| C12 | H35 | 1.091556 |
| C13 | H38 | 1.083545 |
| C13 | C15 | 1.326746 |
| C16 | C17 | 1.511296 |
| C16 | C18 | 1.465159 |
| C16 | H39 | 1.094851 |
| C17 | C19 | 1.387456 |
| C17 | C20 | 1.388794 |
| C19 | C21 | 1.387445 |
| C19 | H40 | 1.083396 |
| C20 | H41 | 1.082380 |
| C20 | C22 | 1.385875 |
| C21 | C23 | 1.389576 |
| C22 | C23 | 1.378469 |
| C22 | H42 | 1.082287 |
| C24 | C26 | 1.388754 |
| C24 | C25 | 1.386560 |
| C25 | H43 | 1.082840 |
| C25 | C27 | 1.387334 |
| C26 | C28 | 1.387356 |
| C26 | H44 | 1.082929 |
| C27 | C29 | 1.387807 |
| C27 | H45 | 1.082344 |
| C28 | H46 | 1.082317 |
| C28 | C29 | 1.388428 |
| C29 | H47 | 1.081965 |
Solvation input
| CPCM Dielectric | -0.03290064Eh |
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 | -2149.93900780 | Eh |
| Nuclear Repulsion | 2849.99219165 | Eh |
| Electronic Energy | -4999.93119945 | Eh |
| One Electron Energy | -8612.99883130 | Eh |
| Two Electron Energy | 3613.06763185 | Eh |
| Potential Energy | -4293.40270611 | Eh |
| Kinetic Energy | 2143.46369831 | Eh |
| Virial Ratio | 2.00302096 | |
| Dispersion correction | -0.023554116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.14181 | -19.13907 | 0.00274 |
| y | -11.52280 | 11.86811 | 0.34531 |
| z | 2.04365 | -1.28571 | 0.75795 |
| μ [Debye] | 2.11708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9390078 | Eh |
| Final Single Point Energy | -2149.96256191 | |
| CPCM Dielectric | -0.03290064 | Eh |
| Nuclear Repulsion | 2849.99219165 | Eh |
| Dispersion correction | -0.023554116 | Eh |
Report data
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