GENERAL INFO
| Title: | Cyflumetofen_CONF889_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347364 |
| 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 | 1.337311 |
| F2 | C27 | 1.332630 |
| F3 | C27 | 1.345073 |
| O4 | C21 | 1.306146 |
| O4 | C28 | 1.440943 |
| O5 | C20 | 1.198620 |
| O6 | C21 | 1.201865 |
| O7 | C32 | 1.409186 |
| O7 | C31 | 1.405543 |
| N8 | C23 | 1.149515 |
| C9 | C12 | 1.533447 |
| C9 | C11 | 1.527498 |
| C9 | C10 | 1.524059 |
| C9 | C13 | 1.533326 |
| C10 | C16 | 1.395636 |
| C10 | C17 | 1.392375 |
| C11 | H34 | 1.091090 |
| C11 | H35 | 1.091571 |
| C11 | H33 | 1.091324 |
| C12 | H36 | 1.091979 |
| C12 | H38 | 1.091606 |
| C12 | H37 | 1.090916 |
| C13 | H41 | 1.091401 |
| C13 | H40 | 1.091760 |
| C13 | H39 | 1.090469 |
| C14 | C15 | 1.532912 |
| C14 | C23 | 1.461577 |
| C14 | C21 | 1.540271 |
| C14 | C20 | 1.557598 |
| C15 | C18 | 1.391003 |
| C15 | C19 | 1.389376 |
| C16 | H42 | 1.082664 |
| C16 | C18 | 1.383881 |
| C17 | H43 | 1.081050 |
| C17 | C19 | 1.388472 |
| C18 | H44 | 1.082082 |
| C19 | H45 | 1.081299 |
| C20 | C22 | 1.495680 |
| C22 | C24 | 1.398529 |
| C22 | C25 | 1.389076 |
| C24 | C26 | 1.386660 |
| C24 | C27 | 1.500359 |
| C25 | C29 | 1.387203 |
| C25 | H46 | 1.081292 |
| C26 | C30 | 1.387206 |
| C26 | H47 | 1.081000 |
| C28 | C31 | 1.507182 |
| C28 | H48 | 1.089976 |
| C28 | H49 | 1.087944 |
| C29 | C30 | 1.383648 |
| C29 | H50 | 1.081227 |
| C30 | H51 | 1.081159 |
| C31 | H52 | 1.097808 |
| C31 | H53 | 1.098458 |
| C32 | H56 | 1.089053 |
| C32 | H55 | 1.095425 |
| C32 | H54 | 1.095470 |
Solvation input
| CPCM Dielectric | -0.04963156Eh |
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 | -1584.34579844 | Eh |
| Nuclear Repulsion | 3451.84285205 | Eh |
| Electronic Energy | -5036.18865049 | Eh |
| One Electron Energy | -9035.65487231 | Eh |
| Two Electron Energy | 3999.46622182 | Eh |
| Potential Energy | -3162.23127648 | Eh |
| Kinetic Energy | 1577.88547804 | Eh |
| Virial Ratio | 2.00409429 | |
| Dispersion correction | -0.033442942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.40673 | -54.61731 | 2.78942 |
| y | 7.56015 | -4.73156 | 2.82858 |
| z | -11.07295 | 10.63917 | -0.43378 |
| μ [Debye] | 10.15763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34579844 | Eh |
| Final Single Point Energy | -1584.37924138 | |
| CPCM Dielectric | -0.04963156 | Eh |
| Nuclear Repulsion | 3451.84285205 | Eh |
| Dispersion correction | -0.033442942 | Eh |
Report data
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