GENERAL INFO
| Title: | Cyflumetofen_CONF512_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347653 |
| 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 | 1.337441 |
| F2 | C27 | 1.336349 |
| F3 | C27 | 1.331652 |
| O4 | C21 | 1.318506 |
| O4 | C28 | 1.429659 |
| O5 | C20 | 1.197269 |
| O6 | C21 | 1.190699 |
| O7 | C32 | 1.401444 |
| O7 | C31 | 1.397847 |
| N8 | C23 | 1.149138 |
| C9 | C11 | 1.534522 |
| C9 | C12 | 1.534279 |
| C9 | C10 | 1.523598 |
| C9 | C13 | 1.528558 |
| C10 | C17 | 1.389030 |
| C10 | C16 | 1.396060 |
| C11 | H33 | 1.090314 |
| C11 | H34 | 1.091825 |
| C11 | H35 | 1.090709 |
| C12 | H37 | 1.090270 |
| C12 | H38 | 1.091635 |
| C12 | H36 | 1.091010 |
| C13 | H39 | 1.091264 |
| C13 | H41 | 1.090818 |
| C13 | H40 | 1.091488 |
| C14 | C21 | 1.547054 |
| C14 | C15 | 1.522891 |
| C14 | C23 | 1.459444 |
| C14 | C20 | 1.557568 |
| C15 | C19 | 1.385738 |
| C15 | C18 | 1.392433 |
| C16 | H42 | 1.082579 |
| C16 | C18 | 1.380794 |
| C17 | H43 | 1.080818 |
| C17 | C19 | 1.388829 |
| C18 | H44 | 1.081006 |
| C19 | H45 | 1.082491 |
| C20 | C22 | 1.493575 |
| C22 | C24 | 1.400992 |
| C22 | C25 | 1.390772 |
| C24 | C26 | 1.386846 |
| C24 | C27 | 1.507133 |
| C25 | C29 | 1.384727 |
| C25 | H46 | 1.081001 |
| C26 | C30 | 1.386091 |
| C26 | H47 | 1.080269 |
| C28 | C31 | 1.522641 |
| C28 | H48 | 1.092436 |
| C28 | H49 | 1.092329 |
| C29 | C30 | 1.382083 |
| C29 | H50 | 1.081315 |
| C30 | H51 | 1.081467 |
| C31 | H53 | 1.099073 |
| C31 | H52 | 1.092013 |
| C32 | H54 | 1.097200 |
| C32 | H56 | 1.089018 |
| C32 | H55 | 1.096428 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33275661 | Eh |
| Nuclear Repulsion | 3352.29592233 | Eh |
| Electronic Energy | -4936.62867895 | Eh |
| One Electron Energy | -8833.98805868 | Eh |
| Two Electron Energy | 3897.35937974 | Eh |
| Potential Energy | -3162.29519662 | Eh |
| Kinetic Energy | 1577.96244000 | Eh |
| Virial Ratio | 2.00403705 | |
| Dispersion correction | -0.030935187 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.91523 | -50.85676 | 1.05847 |
| y | -8.91029 | 9.85516 | 0.94487 |
| z | -3.93005 | 4.86540 | 0.93535 |
| μ [Debye] | 4.31957 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33275661 | Eh |
| Final Single Point Energy | -1584.3636918 | |
| Nuclear Repulsion | 3352.29592233 | Eh |
| Dispersion correction | -0.030935187 | Eh |
Report data
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