GENERAL INFO
| Title: | Cyflumetofen_CONF394_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347677 |
| 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 | 1.336686 |
| F2 | C27 | 1.336443 |
| F3 | C27 | 1.334240 |
| O4 | C21 | 1.321142 |
| O4 | C28 | 1.428613 |
| O5 | C20 | 1.195836 |
| O6 | C21 | 1.188865 |
| O7 | C31 | 1.392247 |
| O7 | C32 | 1.399224 |
| N8 | C23 | 1.149017 |
| C9 | C12 | 1.534462 |
| C9 | C11 | 1.528829 |
| C9 | C13 | 1.534065 |
| C9 | C10 | 1.524288 |
| C10 | C17 | 1.394226 |
| C10 | C16 | 1.391078 |
| C11 | H34 | 1.090795 |
| C11 | H33 | 1.091211 |
| C11 | H35 | 1.091187 |
| C12 | H36 | 1.090551 |
| C12 | H38 | 1.091756 |
| C12 | H37 | 1.090833 |
| C13 | H40 | 1.091751 |
| C13 | H39 | 1.090266 |
| C13 | H41 | 1.090640 |
| C14 | C21 | 1.549879 |
| C14 | C15 | 1.523257 |
| C14 | C20 | 1.558055 |
| C14 | C23 | 1.459802 |
| C15 | C18 | 1.388503 |
| C15 | C19 | 1.390250 |
| C16 | H42 | 1.080695 |
| C16 | C18 | 1.386452 |
| C17 | H43 | 1.082827 |
| C17 | C19 | 1.383822 |
| C18 | H44 | 1.080948 |
| C19 | H45 | 1.082359 |
| C20 | C22 | 1.497575 |
| C22 | C24 | 1.399189 |
| C22 | C25 | 1.390236 |
| C24 | C26 | 1.387130 |
| C24 | C27 | 1.506014 |
| C25 | C29 | 1.384928 |
| C25 | H46 | 1.080891 |
| C26 | C30 | 1.385903 |
| C26 | H47 | 1.080350 |
| C28 | H48 | 1.090090 |
| C28 | C31 | 1.509717 |
| C28 | H49 | 1.090638 |
| C29 | C30 | 1.382401 |
| C29 | H50 | 1.081327 |
| C30 | H51 | 1.081362 |
| C31 | H53 | 1.099010 |
| C31 | H52 | 1.101551 |
| C32 | H55 | 1.095996 |
| C32 | H54 | 1.097521 |
| C32 | H56 | 1.088302 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33317172 | Eh |
| Nuclear Repulsion | 3437.07345646 | Eh |
| Electronic Energy | -5021.40662818 | Eh |
| One Electron Energy | -9004.29294123 | Eh |
| Two Electron Energy | 3982.88631305 | Eh |
| Potential Energy | -3162.30061935 | Eh |
| Kinetic Energy | 1577.96744763 | Eh |
| Virial Ratio | 2.00403413 | |
| Dispersion correction | -0.033031680 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.49544 | -52.97306 | 0.52238 |
| y | -0.23966 | 1.07398 | 0.83432 |
| z | -3.34061 | 4.01334 | 0.67274 |
| μ [Debye] | 3.03054 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33317172 | Eh |
| Final Single Point Energy | -1584.3662034 | |
| Nuclear Repulsion | 3437.07345646 | Eh |
| Dispersion correction | -0.033031680 | Eh |
Report data
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