GENERAL INFO
| Title: | Cyfluthrin_beta_CONF283_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455539 |
| 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 | 1.721792 |
| Cl2 | C15 | 1.722023 |
| F3 | C23 | 1.334297 |
| O4 | C16 | 1.423139 |
| O4 | C14 | 1.342658 |
| O5 | C14 | 1.203821 |
| O6 | C24 | 1.371121 |
| O6 | C21 | 1.361237 |
| N7 | C18 | 1.148467 |
| C8 | C11 | 1.509163 |
| C8 | C10 | 1.516676 |
| C8 | C12 | 1.509686 |
| C8 | C9 | 1.496332 |
| C9 | H30 | 1.084130 |
| C9 | C13 | 1.467180 |
| C9 | C10 | 1.523810 |
| C10 | H31 | 1.084013 |
| C10 | C14 | 1.470691 |
| C11 | H33 | 1.087582 |
| C11 | H34 | 1.091730 |
| C11 | H32 | 1.091549 |
| C12 | H36 | 1.091564 |
| C12 | H35 | 1.089402 |
| C12 | H37 | 1.091228 |
| C13 | C15 | 1.327303 |
| C13 | H38 | 1.083537 |
| C16 | C18 | 1.466639 |
| C16 | C17 | 1.509491 |
| C16 | H39 | 1.092379 |
| C17 | C19 | 1.389984 |
| C17 | C20 | 1.389993 |
| C19 | H40 | 1.082717 |
| C19 | C21 | 1.383209 |
| C20 | H41 | 1.082784 |
| C20 | C22 | 1.385128 |
| C21 | C23 | 1.388999 |
| C22 | H42 | 1.082240 |
| C22 | C23 | 1.377595 |
| C24 | C25 | 1.388694 |
| C24 | C26 | 1.388896 |
| C25 | H43 | 1.083246 |
| C25 | C27 | 1.389311 |
| C26 | H44 | 1.083107 |
| C26 | C28 | 1.385789 |
| C27 | C29 | 1.386844 |
| C27 | H45 | 1.082475 |
| C28 | H46 | 1.082494 |
| C28 | C29 | 1.389347 |
| C29 | H47 | 1.082089 |
Solvation input
| CPCM Dielectric | -0.03400246Eh |
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 | -2149.93713117 | Eh |
| Nuclear Repulsion | 3006.48273788 | Eh |
| Electronic Energy | -5156.41986905 | Eh |
| One Electron Energy | -8926.87770397 | Eh |
| Two Electron Energy | 3770.45783492 | Eh |
| Potential Energy | -4293.41089327 | Eh |
| Kinetic Energy | 2143.47376210 | Eh |
| Virial Ratio | 2.00301537 | |
| Dispersion correction | -0.024894137 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.43015 | -1.04147 | -0.61132 |
| y | 16.17813 | -14.54089 | 1.63724 |
| z | 12.26949 | -14.63077 | -2.36128 |
| μ [Debye] | 7.46696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93713117 | Eh |
| Final Single Point Energy | -2149.9620253 | |
| CPCM Dielectric | -0.03400246 | Eh |
| Nuclear Repulsion | 3006.48273788 | Eh |
| Dispersion correction | -0.024894137 | Eh |
Report data
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