GENERAL INFO
| Title: | Cyflumetofen_CONF45_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347662 |
| 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 | 1.333588 |
| F2 | C27 | 1.340261 |
| F3 | C27 | 1.334890 |
| O4 | C21 | 1.315415 |
| O4 | C28 | 1.428816 |
| O5 | C20 | 1.191357 |
| O6 | C21 | 1.197581 |
| O7 | C31 | 1.395057 |
| O7 | C32 | 1.403561 |
| N8 | C23 | 1.148864 |
| C9 | C12 | 1.534149 |
| C9 | C10 | 1.523632 |
| C9 | C13 | 1.528245 |
| C9 | C11 | 1.534655 |
| C10 | C16 | 1.389025 |
| C10 | C17 | 1.395677 |
| C11 | H35 | 1.090919 |
| C11 | H34 | 1.091797 |
| C11 | H33 | 1.090243 |
| C12 | H37 | 1.090696 |
| C12 | H36 | 1.091850 |
| C12 | H38 | 1.090173 |
| C13 | H39 | 1.091185 |
| C13 | H40 | 1.090825 |
| C13 | H41 | 1.091299 |
| C14 | C21 | 1.544116 |
| C14 | C23 | 1.460652 |
| C14 | C20 | 1.562813 |
| C14 | C15 | 1.522117 |
| C15 | C19 | 1.391661 |
| C15 | C18 | 1.384018 |
| C16 | H42 | 1.080815 |
| C16 | C18 | 1.388432 |
| C17 | C19 | 1.380739 |
| C17 | H43 | 1.082650 |
| C18 | H44 | 1.082128 |
| C19 | H45 | 1.080696 |
| C20 | C22 | 1.502696 |
| C22 | C25 | 1.389599 |
| C22 | C24 | 1.394729 |
| C24 | C26 | 1.388067 |
| C24 | C27 | 1.501923 |
| C25 | C29 | 1.385181 |
| C25 | H46 | 1.080638 |
| C26 | H47 | 1.081045 |
| C26 | C30 | 1.384721 |
| C28 | H49 | 1.090277 |
| C28 | H48 | 1.091303 |
| C28 | C31 | 1.518806 |
| C29 | C30 | 1.383906 |
| C29 | H50 | 1.081590 |
| C30 | H51 | 1.081323 |
| C31 | H52 | 1.092384 |
| C31 | H53 | 1.101349 |
| C32 | H54 | 1.097391 |
| C32 | H56 | 1.088640 |
| C32 | H55 | 1.094279 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33235230 | Eh |
| Nuclear Repulsion | 3436.82266602 | Eh |
| Electronic Energy | -5021.15501832 | Eh |
| One Electron Energy | -9003.91282389 | Eh |
| Two Electron Energy | 3982.75780558 | Eh |
| Potential Energy | -3162.29793738 | Eh |
| Kinetic Energy | 1577.96558508 | Eh |
| Virial Ratio | 2.00403479 | |
| Dispersion correction | -0.033371141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.43448 | -40.60436 | -0.16987 |
| y | -22.14473 | 20.69379 | -1.45094 |
| z | -33.94157 | 32.95674 | -0.98483 |
| μ [Debye] | 4.47816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3323523 | Eh |
| Final Single Point Energy | -1584.36572344 | |
| Nuclear Repulsion | 3436.82266602 | Eh |
| Dispersion correction | -0.033371141 | Eh |
Report data
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