GENERAL INFO
| Title: | Cyflumetofen_CONF99_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347579 |
| 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 | 1.336053 |
| F2 | C27 | 1.337101 |
| F3 | C27 | 1.336272 |
| O4 | C28 | 1.428962 |
| O4 | C21 | 1.315088 |
| O5 | C20 | 1.191435 |
| O6 | C21 | 1.197166 |
| O7 | C32 | 1.403617 |
| O7 | C31 | 1.396501 |
| N8 | C23 | 1.148432 |
| C9 | C12 | 1.533755 |
| C9 | C13 | 1.528386 |
| C9 | C11 | 1.534775 |
| C9 | C10 | 1.522993 |
| C10 | C17 | 1.393240 |
| C10 | C16 | 1.391095 |
| C11 | H34 | 1.091740 |
| C11 | H33 | 1.090118 |
| C11 | H35 | 1.090595 |
| C12 | H37 | 1.091572 |
| C12 | H38 | 1.090448 |
| C12 | H36 | 1.089968 |
| C13 | H39 | 1.091126 |
| C13 | H40 | 1.091303 |
| C13 | H41 | 1.090804 |
| C14 | C20 | 1.566409 |
| C14 | C23 | 1.459994 |
| C14 | C21 | 1.543501 |
| C14 | C15 | 1.521202 |
| C15 | C18 | 1.388602 |
| C15 | C19 | 1.388370 |
| C16 | C18 | 1.385280 |
| C16 | H42 | 1.080663 |
| C17 | C19 | 1.382899 |
| C17 | H43 | 1.082538 |
| C18 | H44 | 1.082391 |
| C19 | H45 | 1.081964 |
| C20 | C22 | 1.502898 |
| C22 | C24 | 1.391964 |
| C22 | C25 | 1.392308 |
| C24 | C26 | 1.390159 |
| C24 | C27 | 1.501133 |
| C25 | H46 | 1.080422 |
| C25 | C29 | 1.383446 |
| C26 | H47 | 1.082119 |
| C26 | C30 | 1.382083 |
| C28 | H48 | 1.091257 |
| C28 | H49 | 1.090210 |
| C28 | C31 | 1.518498 |
| C29 | H50 | 1.081593 |
| C29 | C30 | 1.385252 |
| C30 | H51 | 1.081403 |
| C31 | H52 | 1.092297 |
| C31 | H53 | 1.101022 |
| C32 | H56 | 1.097122 |
| C32 | H55 | 1.088766 |
| C32 | H54 | 1.093764 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32930056 | Eh |
| Nuclear Repulsion | 3554.69958862 | Eh |
| Electronic Energy | -5139.02888918 | Eh |
| One Electron Energy | -9238.96422249 | Eh |
| Two Electron Energy | 4099.93533331 | Eh |
| Potential Energy | -3162.31267890 | Eh |
| Kinetic Energy | 1577.98337834 | Eh |
| Virial Ratio | 2.00402154 | |
| Dispersion correction | -0.036603262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.52915 | -27.79800 | 0.73115 |
| y | -11.16311 | 11.15619 | -0.00691 |
| z | -41.88656 | 38.73567 | -3.15089 |
| μ [Debye] | 8.22174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32930056 | Eh |
| Final Single Point Energy | -1584.36590382 | |
| Nuclear Repulsion | 3554.69958862 | Eh |
| Dispersion correction | -0.036603262 | Eh |
Report data
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