GENERAL INFO
| Title: | Cyflumetofen_CONF190_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347703 |
| 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 | 1.332286 |
| F2 | C27 | 1.336724 |
| F3 | C27 | 1.337348 |
| O4 | C28 | 1.430394 |
| O4 | C21 | 1.319359 |
| O5 | C20 | 1.197020 |
| O6 | C21 | 1.190856 |
| O7 | C32 | 1.401309 |
| O7 | C31 | 1.399983 |
| N8 | C23 | 1.149016 |
| C9 | C12 | 1.534512 |
| C9 | C11 | 1.528825 |
| C9 | C13 | 1.533986 |
| C9 | C10 | 1.524279 |
| C10 | C17 | 1.394330 |
| C10 | C16 | 1.391107 |
| C11 | H34 | 1.090755 |
| C11 | H33 | 1.091221 |
| C11 | H35 | 1.091256 |
| C12 | H36 | 1.090625 |
| C12 | H38 | 1.091759 |
| C12 | H37 | 1.090863 |
| C13 | H40 | 1.091703 |
| C13 | H39 | 1.090219 |
| C13 | H41 | 1.090700 |
| C14 | C15 | 1.522515 |
| C14 | C21 | 1.546718 |
| C14 | C23 | 1.459063 |
| C14 | C20 | 1.558336 |
| C15 | C18 | 1.388618 |
| C15 | C19 | 1.390331 |
| C16 | H42 | 1.080657 |
| C16 | C18 | 1.386322 |
| C17 | H43 | 1.082741 |
| C17 | C19 | 1.383776 |
| C18 | H44 | 1.080895 |
| C19 | H45 | 1.082357 |
| C20 | C22 | 1.494372 |
| C22 | C25 | 1.390101 |
| C22 | C24 | 1.399869 |
| C24 | C26 | 1.386769 |
| C24 | C27 | 1.507247 |
| C25 | H46 | 1.081085 |
| C25 | C29 | 1.385101 |
| C26 | H47 | 1.080294 |
| C26 | C30 | 1.386434 |
| C28 | H49 | 1.090854 |
| C28 | H48 | 1.089409 |
| C28 | C31 | 1.527128 |
| C29 | C30 | 1.382232 |
| C29 | H50 | 1.081345 |
| C30 | H51 | 1.081374 |
| C31 | H52 | 1.098281 |
| C31 | H53 | 1.091544 |
| C32 | H54 | 1.089087 |
| C32 | H56 | 1.096877 |
| C32 | H55 | 1.096998 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33211573 | Eh |
| Nuclear Repulsion | 3380.89950289 | Eh |
| Electronic Energy | -4965.23161862 | Eh |
| One Electron Energy | -8891.20984486 | Eh |
| Two Electron Energy | 3925.97822624 | Eh |
| Potential Energy | -3162.28888762 | Eh |
| Kinetic Energy | 1577.95677189 | Eh |
| Virial Ratio | 2.00404025 | |
| Dispersion correction | -0.031996712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.27555 | -50.50432 | 0.77124 |
| y | -4.26635 | 5.08951 | 0.82316 |
| z | -3.72052 | 4.92380 | 1.20328 |
| μ [Debye] | 4.19226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33211573 | Eh |
| Final Single Point Energy | -1584.36411245 | |
| Nuclear Repulsion | 3380.89950289 | Eh |
| Dispersion correction | -0.031996712 | Eh |
Report data
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