GENERAL INFO
| Title: | Cyflumetofen_CONF565_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347638 |
| 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 | 1.338656 |
| F2 | C27 | 1.334133 |
| F3 | C27 | 1.331795 |
| O4 | C21 | 1.320363 |
| O4 | C28 | 1.429965 |
| O5 | C20 | 1.196913 |
| O6 | C21 | 1.190648 |
| O7 | C31 | 1.397157 |
| O7 | C32 | 1.398976 |
| N8 | C23 | 1.149104 |
| C9 | C10 | 1.523504 |
| C9 | C13 | 1.534132 |
| C9 | C12 | 1.534491 |
| C9 | C11 | 1.528624 |
| C10 | C16 | 1.396000 |
| C10 | C17 | 1.388860 |
| C11 | H33 | 1.091205 |
| C11 | H34 | 1.090814 |
| C11 | H35 | 1.091323 |
| C12 | H38 | 1.091768 |
| C12 | H37 | 1.090717 |
| C12 | H36 | 1.090208 |
| C13 | H39 | 1.091690 |
| C13 | H40 | 1.090854 |
| C13 | H41 | 1.090207 |
| C14 | C21 | 1.548658 |
| C14 | C15 | 1.523305 |
| C14 | C20 | 1.558856 |
| C14 | C23 | 1.460467 |
| C15 | C19 | 1.386079 |
| C15 | C18 | 1.392803 |
| C16 | H42 | 1.082619 |
| C16 | C18 | 1.380357 |
| C17 | H43 | 1.080899 |
| C17 | C19 | 1.389356 |
| C18 | H44 | 1.080449 |
| C19 | H45 | 1.082689 |
| C20 | C22 | 1.491890 |
| C22 | C24 | 1.400418 |
| C22 | C25 | 1.390775 |
| C24 | C26 | 1.387392 |
| C24 | C27 | 1.509287 |
| C25 | C29 | 1.384160 |
| C25 | H46 | 1.081535 |
| C26 | C30 | 1.386101 |
| C26 | H47 | 1.080224 |
| C28 | C31 | 1.518928 |
| C28 | H49 | 1.088689 |
| C28 | H48 | 1.090594 |
| C29 | C30 | 1.382210 |
| C29 | H50 | 1.081229 |
| C30 | H51 | 1.081433 |
| C31 | H53 | 1.100206 |
| C31 | H52 | 1.099589 |
| C32 | H55 | 1.097320 |
| C32 | H54 | 1.088956 |
| C32 | H56 | 1.097500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33394672 | Eh |
| Nuclear Repulsion | 3335.01267986 | Eh |
| Electronic Energy | -4919.34662658 | Eh |
| One Electron Energy | -8799.62819233 | Eh |
| Two Electron Energy | 3880.28156575 | Eh |
| Potential Energy | -3162.28971156 | Eh |
| Kinetic Energy | 1577.95576483 | Eh |
| Virial Ratio | 2.00404205 | |
| Dispersion correction | -0.030459043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.90345 | -53.88163 | 1.02182 |
| y | -24.03857 | 23.89940 | -0.13917 |
| z | -2.75082 | 3.91877 | 1.16796 |
| μ [Debye] | 3.96032 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33394672 | Eh |
| Final Single Point Energy | -1584.36440577 | |
| Nuclear Repulsion | 3335.01267986 | Eh |
| Dispersion correction | -0.030459043 | Eh |
Report data
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