GENERAL INFO
| Title: | Flumethrin_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419079 |
| 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 | 1.744890 |
| Cl2 | C26 | 1.730683 |
| F3 | C29 | 1.336318 |
| O4 | C14 | 1.345203 |
| O4 | C16 | 1.423055 |
| O5 | C14 | 1.205728 |
| O6 | C30 | 1.376897 |
| O6 | C27 | 1.358974 |
| N7 | C21 | 1.150098 |
| C8 | C9 | 1.501601 |
| C8 | C10 | 1.516692 |
| C8 | C11 | 1.508964 |
| C8 | C12 | 1.508430 |
| C9 | H36 | 1.083936 |
| C9 | C13 | 1.465482 |
| C9 | C10 | 1.519412 |
| C10 | H37 | 1.083911 |
| C10 | C14 | 1.470121 |
| C11 | H39 | 1.091043 |
| C11 | H40 | 1.091102 |
| C11 | H38 | 1.088854 |
| C12 | H41 | 1.090959 |
| C12 | H42 | 1.087111 |
| C12 | H43 | 1.091881 |
| C13 | C15 | 1.334002 |
| C13 | H44 | 1.083999 |
| C15 | C17 | 1.471484 |
| C16 | C21 | 1.463617 |
| C16 | H45 | 1.094980 |
| C16 | C18 | 1.508579 |
| C17 | C19 | 1.396394 |
| C17 | C20 | 1.395196 |
| C18 | C25 | 1.385029 |
| C18 | C24 | 1.390943 |
| C19 | C22 | 1.384175 |
| C19 | H46 | 1.081889 |
| C20 | C23 | 1.385169 |
| C20 | H47 | 1.081556 |
| C22 | C26 | 1.385828 |
| C22 | H49 | 1.081326 |
| C23 | H50 | 1.081458 |
| C23 | C26 | 1.385491 |
| C24 | C27 | 1.383646 |
| C24 | H48 | 1.083866 |
| C25 | C28 | 1.387663 |
| C25 | H51 | 1.081789 |
| C27 | C29 | 1.391347 |
| C28 | C29 | 1.376394 |
| C28 | H52 | 1.081912 |
| C30 | C31 | 1.386247 |
| C30 | C32 | 1.388964 |
| C31 | H53 | 1.082667 |
| C31 | C33 | 1.387932 |
| C32 | H54 | 1.083304 |
| C32 | C34 | 1.387374 |
| C33 | C35 | 1.388033 |
| C33 | H55 | 1.082039 |
| C34 | C35 | 1.388907 |
| C34 | H56 | 1.082385 |
| C35 | H57 | 1.081665 |
Solvation input
| CPCM Dielectric | -0.04574992Eh |
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 | -2380.99890736 | Eh |
| Nuclear Repulsion | 3711.84945346 | Eh |
| Electronic Energy | -6092.84836082 | Eh |
| One Electron Energy | -10642.24830334 | Eh |
| Two Electron Energy | 4549.39994252 | Eh |
| Potential Energy | -4754.47166678 | Eh |
| Kinetic Energy | 2373.47275942 | Eh |
| Virial Ratio | 2.00317094 | |
| Dispersion correction | -0.030884764 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.12763 | 6.19811 | 1.07048 |
| y | -20.51165 | 20.05874 | -0.45291 |
| z | -14.65317 | 13.44095 | -1.21222 |
| μ [Debye] | 4.26881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.99890736 | Eh |
| Final Single Point Energy | -2381.02979212 | |
| CPCM Dielectric | -0.04574992 | Eh |
| Nuclear Repulsion | 3711.84945346 | Eh |
| Dispersion correction | -0.030884764 | Eh |
Report data
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