GENERAL INFO
| Title: | Cyflumetofen_CONF407_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347423 |
| 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 | 1.337526 |
| F2 | C27 | 1.335468 |
| F3 | C27 | 1.338788 |
| O4 | C21 | 1.311894 |
| O4 | C28 | 1.439158 |
| O5 | C20 | 1.201349 |
| O6 | C21 | 1.195928 |
| O7 | C32 | 1.408925 |
| O7 | C31 | 1.405910 |
| N8 | C23 | 1.150287 |
| C9 | C11 | 1.533514 |
| C9 | C10 | 1.522304 |
| C9 | C13 | 1.533804 |
| C9 | C12 | 1.527089 |
| C10 | C16 | 1.390226 |
| C10 | C17 | 1.397596 |
| C11 | H35 | 1.091548 |
| C11 | H34 | 1.090613 |
| C11 | H33 | 1.091820 |
| C12 | H37 | 1.091401 |
| C12 | H38 | 1.091536 |
| C12 | H36 | 1.091098 |
| C13 | H41 | 1.090915 |
| C13 | H39 | 1.091573 |
| C13 | H40 | 1.091945 |
| C14 | C21 | 1.551165 |
| C14 | C15 | 1.522505 |
| C14 | C20 | 1.556310 |
| C14 | C23 | 1.457790 |
| C15 | C18 | 1.385532 |
| C15 | C19 | 1.393879 |
| C16 | H42 | 1.080997 |
| C16 | C18 | 1.390245 |
| C17 | H43 | 1.082770 |
| C17 | C19 | 1.380967 |
| C18 | H44 | 1.082673 |
| C19 | H45 | 1.081747 |
| C20 | C22 | 1.489551 |
| C22 | C24 | 1.403037 |
| C22 | C25 | 1.390494 |
| C24 | C26 | 1.386738 |
| C24 | C27 | 1.504382 |
| C25 | C29 | 1.386114 |
| C25 | H46 | 1.081315 |
| C26 | C30 | 1.387735 |
| C26 | H47 | 1.080549 |
| C28 | H48 | 1.088045 |
| C28 | C31 | 1.507418 |
| C28 | H49 | 1.090044 |
| C29 | C30 | 1.382480 |
| C29 | H50 | 1.081137 |
| C30 | H51 | 1.081185 |
| C31 | H53 | 1.097515 |
| C31 | H52 | 1.098035 |
| C32 | H55 | 1.095195 |
| C32 | H56 | 1.095467 |
| C32 | H54 | 1.089371 |
Solvation input
| CPCM Dielectric | -0.04529931Eh |
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 | -1584.34655041 | Eh |
| Nuclear Repulsion | 3436.36972045 | Eh |
| Electronic Energy | -5020.71627086 | Eh |
| One Electron Energy | -9004.50067837 | Eh |
| Two Electron Energy | 3983.78440751 | Eh |
| Potential Energy | -3162.24885755 | Eh |
| Kinetic Energy | 1577.90230714 | Eh |
| Virial Ratio | 2.00408406 | |
| Dispersion correction | -0.032768651 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.71729 | -55.43833 | 0.27896 |
| y | 1.60854 | -0.06511 | 1.54344 |
| z | -8.26274 | 9.33270 | 1.06996 |
| μ [Debye] | 4.82596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34655041 | Eh |
| Final Single Point Energy | -1584.37931906 | |
| CPCM Dielectric | -0.04529931 | Eh |
| Nuclear Repulsion | 3436.36972045 | Eh |
| Dispersion correction | -0.032768651 | Eh |
Report data
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