GENERAL INFO
| Title: | Cyflumetofen_CONF758_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347380 |
| 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 | 1.331259 |
| F2 | C27 | 1.346074 |
| F3 | C27 | 1.337791 |
| O4 | C21 | 1.313338 |
| O4 | C28 | 1.441143 |
| O5 | C20 | 1.198398 |
| O6 | C21 | 1.197329 |
| O7 | C32 | 1.408432 |
| O7 | C31 | 1.406892 |
| N8 | C23 | 1.149906 |
| C9 | C10 | 1.523216 |
| C9 | C13 | 1.533323 |
| C9 | C12 | 1.533765 |
| C9 | C11 | 1.527299 |
| C10 | C16 | 1.397048 |
| C10 | C17 | 1.390667 |
| C11 | H33 | 1.091638 |
| C11 | H35 | 1.091416 |
| C11 | H34 | 1.091070 |
| C12 | H36 | 1.090670 |
| C12 | H38 | 1.091805 |
| C12 | H37 | 1.091454 |
| C13 | H41 | 1.090934 |
| C13 | H39 | 1.091915 |
| C13 | H40 | 1.091493 |
| C14 | C21 | 1.542676 |
| C14 | C15 | 1.538877 |
| C14 | C23 | 1.459330 |
| C14 | C20 | 1.546266 |
| C15 | C18 | 1.393237 |
| C15 | C19 | 1.385458 |
| C16 | H42 | 1.082691 |
| C16 | C18 | 1.382488 |
| C17 | C19 | 1.389780 |
| C17 | H43 | 1.080963 |
| C18 | H44 | 1.081354 |
| C19 | H45 | 1.082033 |
| C20 | C22 | 1.496572 |
| C22 | C24 | 1.395790 |
| C22 | C25 | 1.388213 |
| C24 | C26 | 1.386823 |
| C24 | C27 | 1.498469 |
| C25 | C29 | 1.387244 |
| C25 | H46 | 1.082552 |
| C26 | C30 | 1.387312 |
| C26 | H47 | 1.081183 |
| C28 | C31 | 1.508113 |
| C28 | H48 | 1.089863 |
| C28 | H49 | 1.088078 |
| C29 | H50 | 1.081338 |
| C29 | C30 | 1.384672 |
| C30 | H51 | 1.081154 |
| C31 | H52 | 1.098573 |
| C31 | H53 | 1.098109 |
| C32 | H56 | 1.096076 |
| C32 | H54 | 1.095677 |
| C32 | H55 | 1.089342 |
Solvation input
| CPCM Dielectric | -0.04763852Eh |
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 | -1584.34481767 | Eh |
| Nuclear Repulsion | 3447.94503388 | Eh |
| Electronic Energy | -5032.28985155 | Eh |
| One Electron Energy | -9027.10461838 | Eh |
| Two Electron Energy | 3994.81476683 | Eh |
| Potential Energy | -3162.23785521 | Eh |
| Kinetic Energy | 1577.89303755 | Eh |
| Virial Ratio | 2.00408886 | |
| Dispersion correction | -0.035204320 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.57505 | -68.71178 | 2.86327 |
| y | -21.00492 | 20.39508 | -0.60984 |
| z | -9.23326 | 9.89404 | 0.66078 |
| μ [Debye] | 7.62830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34481767 | Eh |
| Final Single Point Energy | -1584.38002199 | |
| CPCM Dielectric | -0.04763852 | Eh |
| Nuclear Repulsion | 3447.94503388 | Eh |
| Dispersion correction | -0.035204320 | Eh |
Report data
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