GENERAL INFO
| Title: | Cyflumetofen_CONF55_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347645 |
| 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 | 1.334884 |
| F2 | C27 | 1.337590 |
| F3 | C27 | 1.333709 |
| O4 | C28 | 1.434310 |
| O4 | C21 | 1.318270 |
| O5 | C20 | 1.195311 |
| O6 | C21 | 1.192424 |
| O7 | C32 | 1.405480 |
| O7 | C31 | 1.394023 |
| N8 | C23 | 1.149084 |
| C9 | C13 | 1.534701 |
| C9 | C10 | 1.523300 |
| C9 | C11 | 1.533818 |
| C9 | C12 | 1.528631 |
| C10 | C17 | 1.394230 |
| C10 | C16 | 1.391249 |
| C11 | H33 | 1.091686 |
| C11 | H35 | 1.090688 |
| C11 | H34 | 1.090374 |
| C12 | H38 | 1.091371 |
| C12 | H36 | 1.091239 |
| C12 | H37 | 1.090747 |
| C13 | H41 | 1.091010 |
| C13 | H39 | 1.091628 |
| C13 | H40 | 1.090447 |
| C14 | C15 | 1.522157 |
| C14 | C20 | 1.557321 |
| C14 | C21 | 1.544501 |
| C14 | C23 | 1.458690 |
| C15 | C19 | 1.389551 |
| C15 | C18 | 1.388935 |
| C16 | H42 | 1.080568 |
| C16 | C18 | 1.385729 |
| C17 | H43 | 1.082878 |
| C17 | C19 | 1.383902 |
| C18 | H44 | 1.081122 |
| C19 | H45 | 1.082187 |
| C20 | C22 | 1.499322 |
| C22 | C24 | 1.396863 |
| C22 | C25 | 1.390557 |
| C24 | C26 | 1.386741 |
| C24 | C27 | 1.503500 |
| C25 | H46 | 1.080432 |
| C25 | C29 | 1.385585 |
| C26 | H47 | 1.080555 |
| C26 | C30 | 1.385535 |
| C28 | H48 | 1.091593 |
| C28 | C31 | 1.520158 |
| C28 | H49 | 1.089272 |
| C29 | C30 | 1.382579 |
| C29 | H50 | 1.081440 |
| C30 | H51 | 1.081311 |
| C31 | H53 | 1.099621 |
| C31 | H52 | 1.093703 |
| C32 | H56 | 1.097383 |
| C32 | H54 | 1.093191 |
| C32 | H55 | 1.089538 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33285386 | Eh |
| Nuclear Repulsion | 3412.73949346 | Eh |
| Electronic Energy | -4997.07234732 | Eh |
| One Electron Energy | -8954.88853157 | Eh |
| Two Electron Energy | 3957.81618425 | Eh |
| Potential Energy | -3162.30728054 | Eh |
| Kinetic Energy | 1577.97442668 | Eh |
| Virial Ratio | 2.00402949 | |
| Dispersion correction | -0.033190282 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.49612 | -53.91440 | 1.58173 |
| y | -18.91707 | 19.32058 | 0.40351 |
| z | 2.92024 | -1.66657 | 1.25367 |
| μ [Debye] | 5.23164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33285386 | Eh |
| Final Single Point Energy | -1584.36604414 | |
| Nuclear Repulsion | 3412.73949346 | Eh |
| Dispersion correction | -0.033190282 | Eh |
Report data
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