GENERAL INFO
| Title: | Cyfluthrin_beta_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455585 |
| 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 | 1.721138 |
| Cl2 | C15 | 1.723248 |
| F3 | C23 | 1.335831 |
| O4 | C16 | 1.420393 |
| O4 | C14 | 1.344743 |
| O5 | C14 | 1.202840 |
| O6 | C24 | 1.371319 |
| O6 | C21 | 1.360069 |
| N7 | C18 | 1.148616 |
| C8 | C9 | 1.504205 |
| C8 | C10 | 1.517363 |
| C8 | C12 | 1.508781 |
| C8 | C11 | 1.509268 |
| C9 | H30 | 1.084161 |
| C9 | C13 | 1.468090 |
| C9 | C10 | 1.511883 |
| C10 | C14 | 1.473136 |
| C10 | H31 | 1.084447 |
| C11 | H32 | 1.092066 |
| C11 | H34 | 1.088175 |
| C11 | H33 | 1.091405 |
| C12 | H37 | 1.091432 |
| C12 | H35 | 1.089382 |
| C12 | H36 | 1.091616 |
| C13 | H38 | 1.083429 |
| C13 | C15 | 1.326860 |
| C16 | H39 | 1.095366 |
| C16 | C18 | 1.464664 |
| C16 | C17 | 1.510471 |
| C17 | C19 | 1.390820 |
| C17 | C20 | 1.385422 |
| C19 | H40 | 1.083883 |
| C19 | C21 | 1.382329 |
| C20 | C22 | 1.387603 |
| C20 | H41 | 1.082284 |
| C21 | C23 | 1.391632 |
| C22 | C23 | 1.376743 |
| C22 | H42 | 1.082270 |
| C24 | C26 | 1.387757 |
| C24 | C25 | 1.388193 |
| C25 | H43 | 1.082938 |
| C25 | C27 | 1.386016 |
| C26 | C28 | 1.388762 |
| C26 | H44 | 1.083074 |
| C27 | C29 | 1.388934 |
| C27 | H45 | 1.082387 |
| C28 | C29 | 1.387234 |
| C28 | H46 | 1.082427 |
| C29 | H47 | 1.081877 |
Solvation input
| CPCM Dielectric | -0.03286977Eh |
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 | -2149.93905396 | Eh |
| Nuclear Repulsion | 2888.08285224 | Eh |
| Electronic Energy | -5038.02190620 | Eh |
| One Electron Energy | -8689.31147599 | Eh |
| Two Electron Energy | 3651.28956980 | Eh |
| Potential Energy | -4293.40496772 | Eh |
| Kinetic Energy | 2143.46591376 | Eh |
| Virial Ratio | 2.00301994 | |
| Dispersion correction | -0.024520208 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.07699 | -7.39897 | -0.32198 |
| y | -32.72556 | 31.98805 | -0.73751 |
| z | 1.68128 | -2.10789 | -0.42661 |
| μ [Debye] | 2.31511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93905396 | Eh |
| Final Single Point Energy | -2149.96357417 | |
| CPCM Dielectric | -0.03286977 | Eh |
| Nuclear Repulsion | 2888.08285224 | Eh |
| Dispersion correction | -0.024520208 | Eh |
Report data
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