GENERAL INFO
| Title: | Flumethrin_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412283 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.744234 |
| Cl2 | C26 | 1.730793 |
| F3 | C29 | 1.335568 |
| O4 | C16 | 1.423095 |
| O4 | C14 | 1.344267 |
| O5 | C14 | 1.203588 |
| O6 | C27 | 1.355321 |
| O6 | C30 | 1.371885 |
| N7 | C21 | 1.147841 |
| C8 | C12 | 1.509770 |
| C8 | C11 | 1.509738 |
| C8 | C9 | 1.503142 |
| C8 | C10 | 1.516355 |
| C9 | C13 | 1.466260 |
| C9 | C10 | 1.518407 |
| C9 | H36 | 1.083950 |
| C10 | C14 | 1.471562 |
| C10 | H37 | 1.084404 |
| C11 | H40 | 1.091269 |
| C11 | H39 | 1.091543 |
| C11 | H38 | 1.089143 |
| C12 | H42 | 1.087155 |
| C12 | H43 | 1.091680 |
| C12 | H41 | 1.091116 |
| C13 | C15 | 1.334259 |
| C13 | H44 | 1.084096 |
| C15 | C17 | 1.471771 |
| C16 | C21 | 1.464681 |
| C16 | H45 | 1.094765 |
| C16 | C18 | 1.508023 |
| C17 | C20 | 1.394792 |
| C17 | C19 | 1.396104 |
| C18 | C25 | 1.385707 |
| C18 | C24 | 1.391128 |
| C19 | C22 | 1.384490 |
| C19 | H46 | 1.082293 |
| C20 | H47 | 1.081714 |
| C20 | C23 | 1.384735 |
| C22 | C26 | 1.385788 |
| C22 | H49 | 1.081612 |
| C23 | H50 | 1.081632 |
| C23 | C26 | 1.385543 |
| C24 | C27 | 1.384488 |
| C24 | H48 | 1.083967 |
| C25 | C28 | 1.387238 |
| C25 | H51 | 1.081921 |
| C27 | C29 | 1.391861 |
| C28 | C29 | 1.376437 |
| C28 | H52 | 1.082190 |
| C30 | C32 | 1.387193 |
| C30 | C31 | 1.389400 |
| C31 | C33 | 1.387867 |
| C31 | H53 | 1.082906 |
| C32 | H54 | 1.083114 |
| C32 | C34 | 1.387253 |
| C33 | H55 | 1.082531 |
| C33 | C35 | 1.388397 |
| C34 | H56 | 1.082391 |
| C34 | C35 | 1.388116 |
| C35 | H57 | 1.082070 |
Solvation input
| CPCM Dielectric | -0.03682655Eh |
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 | -2381.01601579 | Eh |
| Nuclear Repulsion | 3640.15732368 | Eh |
| Electronic Energy | -6021.17333947 | Eh |
| One Electron Energy | -10499.46968529 | Eh |
| Two Electron Energy | 4478.29634581 | Eh |
| Potential Energy | -4754.50160847 | Eh |
| Kinetic Energy | 2373.48559268 | Eh |
| Virial Ratio | 2.00317273 | |
| Dispersion correction | -0.028888226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.45290 | 10.89183 | 0.43894 |
| y | -18.85316 | 18.59909 | -0.25407 |
| z | -15.40202 | 14.37923 | -1.02279 |
| μ [Debye] | 2.90179 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2381.01601579 | Eh |
| Final Single Point Energy | -2381.04490402 | |
| CPCM Dielectric | -0.03682655 | Eh |
| Nuclear Repulsion | 3640.15732368 | Eh |
| Dispersion correction | -0.028888226 | Eh |
Report data
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