GENERAL INFO
| Title: | Cyflumetofen_CONF807_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347373 |
| 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 | 1.334561 |
| F2 | C27 | 1.342106 |
| F3 | C27 | 1.337310 |
| O4 | C21 | 1.308164 |
| O4 | C28 | 1.443355 |
| O5 | C20 | 1.198138 |
| O6 | C21 | 1.200957 |
| O7 | C32 | 1.409496 |
| O7 | C31 | 1.407037 |
| N8 | C23 | 1.149783 |
| C9 | C12 | 1.527053 |
| C9 | C11 | 1.534095 |
| C9 | C10 | 1.521993 |
| C9 | C13 | 1.532726 |
| C10 | C17 | 1.389446 |
| C10 | C16 | 1.397987 |
| C11 | H33 | 1.090916 |
| C11 | H35 | 1.091868 |
| C11 | H34 | 1.091704 |
| C12 | H38 | 1.091083 |
| C12 | H37 | 1.091496 |
| C12 | H36 | 1.091441 |
| C13 | H40 | 1.091438 |
| C13 | H39 | 1.090659 |
| C13 | H41 | 1.091781 |
| C14 | C20 | 1.568494 |
| C14 | C21 | 1.541798 |
| C14 | C23 | 1.458152 |
| C14 | C15 | 1.523385 |
| C15 | C19 | 1.385332 |
| C15 | C18 | 1.395375 |
| C16 | C18 | 1.381017 |
| C16 | H42 | 1.082694 |
| C17 | H43 | 1.081000 |
| C17 | C19 | 1.389660 |
| C18 | H44 | 1.082129 |
| C19 | H45 | 1.082413 |
| C20 | C22 | 1.495466 |
| C22 | C24 | 1.393309 |
| C22 | C25 | 1.391372 |
| C24 | C26 | 1.389421 |
| C24 | C27 | 1.496492 |
| C25 | C29 | 1.384736 |
| C25 | H46 | 1.080892 |
| C26 | H47 | 1.082706 |
| C26 | C30 | 1.384498 |
| C28 | C31 | 1.506282 |
| C28 | H49 | 1.089805 |
| C28 | H48 | 1.088218 |
| C29 | C30 | 1.385749 |
| C29 | H50 | 1.081373 |
| C30 | H51 | 1.081163 |
| C31 | H53 | 1.098813 |
| C31 | H52 | 1.097518 |
| C32 | H54 | 1.096562 |
| C32 | H56 | 1.089674 |
| C32 | H55 | 1.096590 |
Solvation input
| CPCM Dielectric | -0.04600655Eh |
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 | -1584.34391155 | Eh |
| Nuclear Repulsion | 3489.50520654 | Eh |
| Electronic Energy | -5073.84911809 | Eh |
| One Electron Energy | -9109.82485348 | Eh |
| Two Electron Energy | 4035.97573538 | Eh |
| Potential Energy | -3162.24904696 | Eh |
| Kinetic Energy | 1577.90513541 | Eh |
| Virial Ratio | 2.00408059 | |
| Dispersion correction | -0.034634974 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.00279 | -26.38506 | 1.61773 |
| y | -7.21279 | 9.13085 | 1.91807 |
| z | -30.05773 | 26.58498 | -3.47275 |
| μ [Debye] | 10.89007 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34391155 | Eh |
| Final Single Point Energy | -1584.37854653 | |
| CPCM Dielectric | -0.04600655 | Eh |
| Nuclear Repulsion | 3489.50520654 | Eh |
| Dispersion correction | -0.034634974 | Eh |
Report data
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