GENERAL INFO
| Title: | Cyflumetofen_CONF265_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347693 |
| 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 | 1.334367 |
| F2 | C27 | 1.334762 |
| F3 | C27 | 1.336344 |
| O4 | C28 | 1.432475 |
| O4 | C21 | 1.315714 |
| O5 | C20 | 1.195186 |
| O6 | C21 | 1.194331 |
| O7 | C32 | 1.404726 |
| O7 | C31 | 1.395973 |
| N8 | C23 | 1.148206 |
| C9 | C12 | 1.534501 |
| C9 | C10 | 1.523201 |
| C9 | C11 | 1.534502 |
| C9 | C13 | 1.528546 |
| C10 | C17 | 1.397085 |
| C10 | C16 | 1.388373 |
| C11 | H34 | 1.090992 |
| C11 | H35 | 1.090317 |
| C11 | H33 | 1.091554 |
| C12 | H36 | 1.091564 |
| C12 | H37 | 1.090866 |
| C12 | H38 | 1.090336 |
| C13 | H41 | 1.091377 |
| C13 | H39 | 1.090671 |
| C13 | H40 | 1.091173 |
| C14 | C15 | 1.528479 |
| C14 | C20 | 1.555391 |
| C14 | C23 | 1.460503 |
| C14 | C21 | 1.543021 |
| C15 | C19 | 1.394362 |
| C15 | C18 | 1.385144 |
| C16 | C18 | 1.389224 |
| C16 | H42 | 1.080741 |
| C17 | C19 | 1.381326 |
| C17 | H43 | 1.082828 |
| C18 | H44 | 1.081917 |
| C19 | H45 | 1.081507 |
| C20 | C22 | 1.500053 |
| C22 | C25 | 1.390012 |
| C22 | C24 | 1.395529 |
| C24 | C27 | 1.503206 |
| C24 | C26 | 1.386807 |
| C25 | C29 | 1.385596 |
| C25 | H46 | 1.080948 |
| C26 | C30 | 1.385053 |
| C26 | H47 | 1.080730 |
| C28 | H49 | 1.091633 |
| C28 | C31 | 1.518615 |
| C28 | H48 | 1.089329 |
| C29 | C30 | 1.383173 |
| C29 | H50 | 1.081399 |
| C30 | H51 | 1.081229 |
| C31 | H52 | 1.099049 |
| C31 | H53 | 1.093851 |
| C32 | H56 | 1.094031 |
| C32 | H54 | 1.097184 |
| C32 | H55 | 1.090063 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32949150 | Eh |
| Nuclear Repulsion | 3438.51497077 | Eh |
| Electronic Energy | -5022.84446227 | Eh |
| One Electron Energy | -9006.17422959 | Eh |
| Two Electron Energy | 3983.32976732 | Eh |
| Potential Energy | -3162.30413883 | Eh |
| Kinetic Energy | 1577.97464733 | Eh |
| Virial Ratio | 2.00402722 | |
| Dispersion correction | -0.034821429 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 70.56056 | -68.12932 | 2.43123 |
| y | -6.28322 | 7.31211 | 1.02889 |
| z | -13.84778 | 14.37080 | 0.52302 |
| μ [Debye] | 6.84073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3294915 | Eh |
| Final Single Point Energy | -1584.36431293 | |
| Nuclear Repulsion | 3438.51497077 | Eh |
| Dispersion correction | -0.034821429 | Eh |
Report data
This HTML file
