GENERAL INFO
| Title: | Cyfluthrin_beta_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455537 |
| 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 | 1.720162 |
| Cl2 | C15 | 1.722727 |
| F3 | C23 | 1.333928 |
| O4 | C16 | 1.420894 |
| O4 | C14 | 1.340572 |
| O5 | C14 | 1.204596 |
| O6 | C24 | 1.370783 |
| O6 | C21 | 1.362111 |
| N7 | C18 | 1.148151 |
| C8 | C9 | 1.500030 |
| C8 | C11 | 1.511153 |
| C8 | C10 | 1.514140 |
| C8 | C12 | 1.510791 |
| C9 | H30 | 1.083280 |
| C9 | C10 | 1.525354 |
| C9 | C13 | 1.467130 |
| C10 | H31 | 1.084066 |
| C10 | C14 | 1.472204 |
| C11 | H34 | 1.086969 |
| C11 | H32 | 1.091534 |
| C11 | H33 | 1.091523 |
| C12 | H36 | 1.091468 |
| C12 | H37 | 1.091389 |
| C12 | H35 | 1.089533 |
| C13 | C15 | 1.328010 |
| C13 | H38 | 1.083583 |
| C16 | C17 | 1.509454 |
| C16 | C18 | 1.463921 |
| C16 | H39 | 1.094674 |
| C17 | C19 | 1.390760 |
| C17 | C20 | 1.385984 |
| C19 | H40 | 1.083897 |
| C19 | C21 | 1.381128 |
| C20 | H41 | 1.082306 |
| C20 | C22 | 1.387233 |
| C21 | C23 | 1.389269 |
| C22 | C23 | 1.377765 |
| C22 | H42 | 1.082073 |
| C24 | C25 | 1.389327 |
| C24 | C26 | 1.388324 |
| C25 | H43 | 1.082994 |
| C25 | C27 | 1.385273 |
| C26 | H44 | 1.082472 |
| C26 | C28 | 1.389241 |
| C27 | H45 | 1.082504 |
| C27 | C29 | 1.389187 |
| C28 | C29 | 1.386046 |
| C28 | H46 | 1.082451 |
| C29 | H47 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.03392369Eh |
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 | -2149.93641848 | Eh |
| Nuclear Repulsion | 3143.58118771 | Eh |
| Electronic Energy | -5293.51760619 | Eh |
| One Electron Energy | -9200.40219520 | Eh |
| Two Electron Energy | 3906.88458901 | Eh |
| Potential Energy | -4293.40668453 | Eh |
| Kinetic Energy | 2143.47026605 | Eh |
| Virial Ratio | 2.00301667 | |
| Dispersion correction | -0.029896115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.94341 | 3.01867 | -0.92474 |
| y | 21.18755 | -19.95682 | 1.23074 |
| z | -7.91274 | 6.34928 | -1.56345 |
| μ [Debye] | 5.57706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93641848 | Eh |
| Final Single Point Energy | -2149.96631459 | |
| CPCM Dielectric | -0.03392369 | Eh |
| Nuclear Repulsion | 3143.58118771 | Eh |
| Dispersion correction | -0.029896115 | Eh |
Report data
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