GENERAL INFO
| Title: | Cyflumetofen_CONF278_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347433 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.337686 |
| F2 | C27 | 1.344319 |
| F3 | C27 | 1.332468 |
| O4 | C21 | 1.310424 |
| O4 | C28 | 1.440050 |
| O5 | C20 | 1.197383 |
| O6 | C21 | 1.199313 |
| O7 | C31 | 1.406783 |
| O7 | C32 | 1.409355 |
| N8 | C23 | 1.150006 |
| C9 | C10 | 1.523204 |
| C9 | C12 | 1.533438 |
| C9 | C11 | 1.527520 |
| C9 | C13 | 1.533423 |
| C10 | C17 | 1.391866 |
| C10 | C16 | 1.395855 |
| C11 | H35 | 1.090959 |
| C11 | H34 | 1.091460 |
| C11 | H33 | 1.091448 |
| C12 | H37 | 1.091820 |
| C12 | H36 | 1.091539 |
| C12 | H38 | 1.090648 |
| C13 | H40 | 1.091709 |
| C13 | H39 | 1.090680 |
| C13 | H41 | 1.091464 |
| C14 | C21 | 1.544164 |
| C14 | C15 | 1.523797 |
| C14 | C23 | 1.459745 |
| C14 | C20 | 1.555756 |
| C15 | C19 | 1.388821 |
| C15 | C18 | 1.389549 |
| C16 | H42 | 1.082748 |
| C16 | C18 | 1.384777 |
| C17 | H43 | 1.080774 |
| C17 | C19 | 1.387191 |
| C18 | H44 | 1.082559 |
| C19 | H45 | 1.082208 |
| C20 | C22 | 1.498100 |
| C22 | C24 | 1.397728 |
| C22 | C25 | 1.389156 |
| C24 | C26 | 1.387194 |
| C24 | C27 | 1.499269 |
| C25 | C29 | 1.386634 |
| C25 | H46 | 1.080425 |
| C26 | H47 | 1.081064 |
| C26 | C30 | 1.386526 |
| C28 | C31 | 1.506671 |
| C28 | H49 | 1.089572 |
| C28 | H48 | 1.087760 |
| C29 | H50 | 1.081422 |
| C29 | C30 | 1.383732 |
| C30 | H51 | 1.081063 |
| C31 | H52 | 1.097696 |
| C31 | H53 | 1.097520 |
| C32 | H55 | 1.095215 |
| C32 | H54 | 1.089230 |
| C32 | H56 | 1.095198 |
Solvation input
| CPCM Dielectric | -0.04186018Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34585161 | Eh |
| Nuclear Repulsion | 3439.62896130 | Eh |
| Electronic Energy | -5023.97481291 | Eh |
| One Electron Energy | -9011.21169877 | Eh |
| Two Electron Energy | 3987.23688586 | Eh |
| Potential Energy | -3162.25141623 | Eh |
| Kinetic Energy | 1577.90556462 | Eh |
| Virial Ratio | 2.00408154 | |
| Dispersion correction | -0.033803956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.02740 | -34.47188 | -0.44449 |
| y | -22.91677 | 20.66205 | -2.25472 |
| z | -17.11090 | 16.64339 | -0.46751 |
| μ [Debye] | 5.96099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34585161 | Eh |
| Final Single Point Energy | -1584.37965557 | |
| CPCM Dielectric | -0.04186018 | Eh |
| Nuclear Repulsion | 3439.6289613 | Eh |
| Dispersion correction | -0.033803956 | Eh |
Report data
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