GENERAL INFO
| Title: | Cyflumetofen_CONF801_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347600 |
| 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 | 1.335093 |
| F2 | C27 | 1.337350 |
| F3 | C27 | 1.336471 |
| O4 | C28 | 1.431252 |
| O4 | C21 | 1.311481 |
| O5 | C20 | 1.193072 |
| O6 | C21 | 1.200155 |
| O7 | C32 | 1.398435 |
| O7 | C31 | 1.392624 |
| N8 | C23 | 1.148038 |
| C9 | C12 | 1.528536 |
| C9 | C11 | 1.534360 |
| C9 | C10 | 1.523122 |
| C9 | C13 | 1.534336 |
| C10 | C17 | 1.388537 |
| C10 | C16 | 1.395637 |
| C11 | H33 | 1.090529 |
| C11 | H35 | 1.091780 |
| C11 | H34 | 1.090781 |
| C12 | H38 | 1.090828 |
| C12 | H37 | 1.091228 |
| C12 | H36 | 1.091273 |
| C13 | H40 | 1.090800 |
| C13 | H39 | 1.090436 |
| C13 | H41 | 1.091827 |
| C14 | C20 | 1.566315 |
| C14 | C21 | 1.538762 |
| C14 | C23 | 1.459660 |
| C14 | C15 | 1.524382 |
| C15 | C19 | 1.384967 |
| C15 | C18 | 1.393716 |
| C16 | C18 | 1.380709 |
| C16 | H42 | 1.082758 |
| C17 | H43 | 1.080726 |
| C17 | C19 | 1.388163 |
| C18 | H44 | 1.081847 |
| C19 | H45 | 1.081789 |
| C20 | C22 | 1.500123 |
| C22 | C24 | 1.391093 |
| C22 | C25 | 1.392610 |
| C24 | C26 | 1.390303 |
| C24 | C27 | 1.499880 |
| C25 | C29 | 1.383230 |
| C25 | H46 | 1.080906 |
| C26 | C30 | 1.382324 |
| C26 | H47 | 1.082205 |
| C28 | C31 | 1.510733 |
| C28 | H49 | 1.091073 |
| C28 | H48 | 1.088765 |
| C29 | C30 | 1.386321 |
| C29 | H50 | 1.081705 |
| C30 | H51 | 1.081398 |
| C31 | H53 | 1.102297 |
| C31 | H52 | 1.099619 |
| C32 | H56 | 1.097083 |
| C32 | H55 | 1.088466 |
| C32 | H54 | 1.097880 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33039875 | Eh |
| Nuclear Repulsion | 3475.91221730 | Eh |
| Electronic Energy | -5060.24261605 | Eh |
| One Electron Energy | -9081.54241709 | Eh |
| Two Electron Energy | 4021.29980104 | Eh |
| Potential Energy | -3162.31266158 | Eh |
| Kinetic Energy | 1577.98226283 | Eh |
| Virial Ratio | 2.00402295 | |
| Dispersion correction | -0.033831896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.62446 | -27.70902 | 0.91544 |
| y | -7.89228 | 9.08532 | 1.19304 |
| z | -30.55525 | 28.29130 | -2.26394 |
| μ [Debye] | 6.90828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33039875 | Eh |
| Final Single Point Energy | -1584.36423065 | |
| Nuclear Repulsion | 3475.9122173 | Eh |
| Dispersion correction | -0.033831896 | Eh |
Report data
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