GENERAL INFO
| Title: | Cyfluthrin_beta_CONF297_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455542 |
| 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 | 1.719346 |
| Cl2 | C15 | 1.720403 |
| F3 | C23 | 1.336099 |
| O4 | C14 | 1.346502 |
| O4 | C16 | 1.414238 |
| O5 | C14 | 1.203346 |
| O6 | C24 | 1.371720 |
| O6 | C21 | 1.355188 |
| N7 | C18 | 1.148339 |
| C8 | C9 | 1.489551 |
| C8 | C12 | 1.509401 |
| C8 | C10 | 1.524935 |
| C8 | C11 | 1.507963 |
| C9 | C13 | 1.479583 |
| C9 | C10 | 1.510699 |
| C9 | H30 | 1.087575 |
| C10 | C14 | 1.469829 |
| C10 | H31 | 1.083944 |
| C11 | H33 | 1.087898 |
| C11 | H32 | 1.091510 |
| C11 | H34 | 1.091622 |
| C12 | H35 | 1.091241 |
| C12 | H37 | 1.091814 |
| C12 | H36 | 1.090534 |
| C13 | C15 | 1.325041 |
| C13 | H38 | 1.084233 |
| C16 | C18 | 1.465955 |
| C16 | H39 | 1.095423 |
| C16 | C17 | 1.513597 |
| C17 | C19 | 1.388419 |
| C17 | C20 | 1.387298 |
| C19 | C21 | 1.386385 |
| C19 | H40 | 1.083727 |
| C20 | H41 | 1.081572 |
| C20 | C22 | 1.386733 |
| C21 | C23 | 1.390231 |
| C22 | C23 | 1.376795 |
| C22 | H42 | 1.082277 |
| C24 | C26 | 1.387067 |
| C24 | C25 | 1.389221 |
| C25 | H43 | 1.082861 |
| C25 | C27 | 1.387666 |
| C26 | C28 | 1.387355 |
| C26 | H44 | 1.082917 |
| C27 | H45 | 1.082403 |
| C27 | C29 | 1.388311 |
| C28 | H46 | 1.082359 |
| C28 | C29 | 1.387950 |
| C29 | H47 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.03213130Eh |
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 | -2149.93639092 | Eh |
| Nuclear Repulsion | 2889.78010154 | Eh |
| Electronic Energy | -5039.71649246 | Eh |
| One Electron Energy | -8692.79717692 | Eh |
| Two Electron Energy | 3653.08068446 | Eh |
| Potential Energy | -4293.40884286 | Eh |
| Kinetic Energy | 2143.47245194 | Eh |
| Virial Ratio | 2.00301564 | |
| Dispersion correction | -0.024579885 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.71024 | -16.75737 | -0.04713 |
| y | -9.29551 | 10.20718 | 0.91167 |
| z | 11.33260 | -9.87511 | 1.45748 |
| μ [Debye] | 4.37132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93639092 | Eh |
| Final Single Point Energy | -2149.9609708 | |
| CPCM Dielectric | -0.0321313 | Eh |
| Nuclear Repulsion | 2889.78010154 | Eh |
| Dispersion correction | -0.024579885 | Eh |
Report data
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