GENERAL INFO
| Title: | Flumethrin_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412270 |
| 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 | 1.743909 |
| Cl2 | C26 | 1.730593 |
| F3 | C29 | 1.335769 |
| O4 | C14 | 1.344182 |
| O4 | C16 | 1.417531 |
| O5 | C14 | 1.206822 |
| O6 | C30 | 1.381300 |
| O6 | C27 | 1.359477 |
| N7 | C21 | 1.150745 |
| C8 | C10 | 1.515818 |
| C8 | C12 | 1.508179 |
| C8 | C11 | 1.510316 |
| C8 | C9 | 1.487525 |
| C9 | H36 | 1.087605 |
| C9 | C13 | 1.477471 |
| C9 | C10 | 1.523395 |
| C10 | C14 | 1.466704 |
| C10 | H37 | 1.083640 |
| C11 | H39 | 1.091206 |
| C11 | H38 | 1.090514 |
| C11 | H40 | 1.090864 |
| C12 | H41 | 1.091272 |
| C12 | H43 | 1.091216 |
| C12 | H42 | 1.087480 |
| C13 | C15 | 1.332467 |
| C13 | H44 | 1.084513 |
| C15 | C17 | 1.469520 |
| C16 | C18 | 1.507067 |
| C16 | H45 | 1.094262 |
| C16 | C21 | 1.469912 |
| C17 | C19 | 1.394276 |
| C17 | C20 | 1.395810 |
| C18 | C25 | 1.384005 |
| C18 | C24 | 1.391904 |
| C19 | H46 | 1.081676 |
| C19 | C22 | 1.385162 |
| C20 | H47 | 1.082014 |
| C20 | C23 | 1.383864 |
| C22 | C26 | 1.385671 |
| C22 | H49 | 1.081630 |
| C23 | H50 | 1.081377 |
| C23 | C26 | 1.386019 |
| C24 | C27 | 1.382137 |
| C24 | H48 | 1.083583 |
| C25 | H51 | 1.081714 |
| C25 | C28 | 1.389047 |
| C27 | C29 | 1.392576 |
| C28 | C29 | 1.375596 |
| C28 | H52 | 1.082045 |
| C30 | C31 | 1.388808 |
| C30 | C32 | 1.385701 |
| C31 | C33 | 1.387826 |
| C31 | H53 | 1.083184 |
| C32 | H54 | 1.082685 |
| C32 | C34 | 1.389572 |
| C33 | H55 | 1.082200 |
| C33 | C35 | 1.389410 |
| C34 | C35 | 1.387498 |
| C34 | H56 | 1.082469 |
| C35 | H57 | 1.082286 |
Solvation input
| CPCM Dielectric | -0.04627674Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.99540339 | Eh |
| Nuclear Repulsion | 4025.25178797 | Eh |
| Electronic Energy | -6406.24719137 | Eh |
| One Electron Energy | -11270.42575665 | Eh |
| Two Electron Energy | 4864.17856528 | Eh |
| Potential Energy | -4754.48032542 | Eh |
| Kinetic Energy | 2373.48492203 | Eh |
| Virial Ratio | 2.00316433 | |
| Dispersion correction | -0.037273574 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.91337 | 4.47087 | 0.55750 |
| y | 28.42715 | -27.03129 | 1.39586 |
| z | -14.21300 | 11.37426 | -2.83874 |
| μ [Debye] | 8.16455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.99540339 | Eh |
| Final Single Point Energy | -2381.03267697 | |
| CPCM Dielectric | -0.04627674 | Eh |
| Nuclear Repulsion | 4025.25178797 | Eh |
| Dispersion correction | -0.037273574 | Eh |
Report data
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