GENERAL INFO
| Title: | Cyfluthrin_beta_CONF148_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455502 |
| 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 | 1.720909 |
| Cl2 | C15 | 1.722207 |
| F3 | C23 | 1.336594 |
| O4 | C16 | 1.419740 |
| O4 | C14 | 1.345102 |
| O5 | C14 | 1.203497 |
| O6 | C24 | 1.371438 |
| O6 | C21 | 1.355641 |
| N7 | C18 | 1.148568 |
| C8 | C12 | 1.510241 |
| C8 | C9 | 1.498480 |
| C8 | C10 | 1.514552 |
| C8 | C11 | 1.509727 |
| C9 | C13 | 1.466829 |
| C9 | C10 | 1.523815 |
| C9 | H30 | 1.084019 |
| C10 | C14 | 1.471215 |
| C10 | H31 | 1.083851 |
| C11 | H33 | 1.087385 |
| C11 | H34 | 1.091594 |
| C11 | H32 | 1.091592 |
| C12 | H35 | 1.089391 |
| C12 | H37 | 1.091433 |
| C12 | H36 | 1.091563 |
| C13 | H38 | 1.083507 |
| C13 | C15 | 1.327211 |
| C16 | C18 | 1.464732 |
| C16 | C17 | 1.509771 |
| C16 | H39 | 1.094884 |
| C17 | C19 | 1.387230 |
| C17 | C20 | 1.388913 |
| C19 | C21 | 1.387220 |
| C19 | H40 | 1.083483 |
| C20 | H41 | 1.082410 |
| C20 | C22 | 1.385806 |
| C21 | C23 | 1.389187 |
| C22 | C23 | 1.378629 |
| C22 | H42 | 1.082282 |
| C24 | C26 | 1.388739 |
| C24 | C25 | 1.386716 |
| C25 | H43 | 1.082702 |
| C25 | C27 | 1.387235 |
| C26 | C28 | 1.387544 |
| C26 | H44 | 1.082791 |
| C27 | C29 | 1.387802 |
| C27 | H45 | 1.082329 |
| C28 | H46 | 1.082246 |
| C28 | C29 | 1.388205 |
| C29 | H47 | 1.081946 |
Solvation input
| CPCM Dielectric | -0.03261517Eh |
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 | -2149.93886736 | Eh |
| Nuclear Repulsion | 2846.84250512 | Eh |
| Electronic Energy | -4996.78137248 | Eh |
| One Electron Energy | -8606.74325175 | Eh |
| Two Electron Energy | 3609.96187927 | Eh |
| Potential Energy | -4293.40808873 | Eh |
| Kinetic Energy | 2143.46922138 | Eh |
| Virial Ratio | 2.00301831 | |
| Dispersion correction | -0.023084362 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.80382 | -14.87548 | -0.07166 |
| y | -14.64671 | 14.88956 | 0.24285 |
| z | 8.80404 | -7.61072 | 1.19332 |
| μ [Debye] | 3.10069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93886736 | Eh |
| Final Single Point Energy | -2149.96195172 | |
| CPCM Dielectric | -0.03261517 | Eh |
| Nuclear Repulsion | 2846.84250512 | Eh |
| Dispersion correction | -0.023084362 | Eh |
Report data
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