GENERAL INFO
| Title: | Cyflumetofen_CONF93_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347359 |
| 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 | 1.336418 |
| F2 | C27 | 1.339967 |
| F3 | C27 | 1.338569 |
| O4 | C21 | 1.306244 |
| O4 | C28 | 1.444059 |
| O5 | C20 | 1.197841 |
| O6 | C21 | 1.200391 |
| O7 | C31 | 1.407101 |
| O7 | C32 | 1.411874 |
| N8 | C23 | 1.149967 |
| C9 | C10 | 1.522069 |
| C9 | C12 | 1.532647 |
| C9 | C13 | 1.527302 |
| C9 | C11 | 1.534570 |
| C10 | C16 | 1.392987 |
| C10 | C17 | 1.394328 |
| C11 | H33 | 1.090946 |
| C11 | H35 | 1.091808 |
| C11 | H34 | 1.091956 |
| C12 | H36 | 1.090426 |
| C12 | H37 | 1.091855 |
| C12 | H38 | 1.091445 |
| C13 | H39 | 1.091377 |
| C13 | H40 | 1.091596 |
| C13 | H41 | 1.091079 |
| C14 | C23 | 1.458776 |
| C14 | C20 | 1.562847 |
| C14 | C21 | 1.551641 |
| C14 | C15 | 1.519525 |
| C15 | C19 | 1.389099 |
| C15 | C18 | 1.390271 |
| C16 | H42 | 1.080822 |
| C16 | C18 | 1.385543 |
| C17 | H43 | 1.082684 |
| C17 | C19 | 1.384535 |
| C18 | H44 | 1.082648 |
| C19 | H45 | 1.082493 |
| C20 | C22 | 1.498240 |
| C22 | C24 | 1.393856 |
| C22 | C25 | 1.391874 |
| C24 | C26 | 1.390049 |
| C24 | C27 | 1.498082 |
| C25 | H46 | 1.080745 |
| C25 | C29 | 1.384864 |
| C26 | H47 | 1.082557 |
| C26 | C30 | 1.383819 |
| C28 | H48 | 1.089884 |
| C28 | C31 | 1.512810 |
| C28 | H49 | 1.088518 |
| C29 | H50 | 1.081389 |
| C29 | C30 | 1.385282 |
| C30 | H51 | 1.081194 |
| C31 | H53 | 1.097779 |
| C31 | H52 | 1.092290 |
| C32 | H54 | 1.095234 |
| C32 | H56 | 1.089269 |
| C32 | H55 | 1.093843 |
Solvation input
| CPCM Dielectric | -0.04487427Eh |
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 | -1584.34255850 | Eh |
| Nuclear Repulsion | 3558.74827013 | Eh |
| Electronic Energy | -5143.09082863 | Eh |
| One Electron Energy | -9248.07210266 | Eh |
| Two Electron Energy | 4104.98127403 | Eh |
| Potential Energy | -3162.23967541 | Eh |
| Kinetic Energy | 1577.89711690 | Eh |
| Virial Ratio | 2.00408483 | |
| Dispersion correction | -0.036911158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.74164 | -24.73153 | 1.01011 |
| y | -9.34787 | 9.49910 | 0.15123 |
| z | -42.69817 | 38.08461 | -4.61356 |
| μ [Debye] | 12.01067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3425585 | Eh |
| Final Single Point Energy | -1584.37946966 | |
| CPCM Dielectric | -0.04487427 | Eh |
| Nuclear Repulsion | 3558.74827013 | Eh |
| Dispersion correction | -0.036911158 | Eh |
Report data
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