GENERAL INFO
| Title: | Cyflumetofen_CONF342_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347549 |
| 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 | 1.337230 |
| F2 | C27 | 1.339422 |
| F3 | C27 | 1.336012 |
| O4 | C21 | 1.311447 |
| O4 | C28 | 1.439648 |
| O5 | C20 | 1.197460 |
| O6 | C21 | 1.195610 |
| O7 | C32 | 1.405027 |
| O7 | C31 | 1.401742 |
| N8 | C23 | 1.148960 |
| C9 | C12 | 1.533939 |
| C9 | C11 | 1.527697 |
| C9 | C10 | 1.524150 |
| C9 | C13 | 1.533268 |
| C10 | C16 | 1.394876 |
| C10 | C17 | 1.393143 |
| C11 | H35 | 1.091761 |
| C11 | H34 | 1.091930 |
| C11 | H33 | 1.091494 |
| C12 | H36 | 1.092404 |
| C12 | H38 | 1.092124 |
| C12 | H37 | 1.091271 |
| C13 | H39 | 1.092292 |
| C13 | H41 | 1.090939 |
| C13 | H40 | 1.091817 |
| C14 | C15 | 1.516194 |
| C14 | C21 | 1.549482 |
| C14 | C23 | 1.460118 |
| C14 | C20 | 1.581208 |
| C15 | C19 | 1.389303 |
| C15 | C18 | 1.389186 |
| C16 | H42 | 1.083095 |
| C16 | C18 | 1.385609 |
| C17 | H43 | 1.081180 |
| C17 | C19 | 1.385956 |
| C18 | H44 | 1.082886 |
| C19 | H45 | 1.081529 |
| C20 | C22 | 1.488490 |
| C22 | C24 | 1.401460 |
| C22 | C25 | 1.390904 |
| C24 | C26 | 1.388275 |
| C24 | C27 | 1.506616 |
| C25 | H46 | 1.081826 |
| C25 | C29 | 1.384482 |
| C26 | C30 | 1.386897 |
| C26 | H47 | 1.080876 |
| C28 | H49 | 1.090822 |
| C28 | H48 | 1.088774 |
| C28 | C31 | 1.506580 |
| C29 | H50 | 1.081574 |
| C29 | C30 | 1.383560 |
| C30 | H51 | 1.081564 |
| C31 | H53 | 1.098756 |
| C31 | H52 | 1.099549 |
| C32 | H55 | 1.089653 |
| C32 | H54 | 1.096577 |
| C32 | H56 | 1.096558 |
Solvation input
| CPCM Dielectric | -0.03893665Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35573249 | Eh |
| Nuclear Repulsion | 3478.88478147 | Eh |
| Electronic Energy | -5063.24051396 | Eh |
| One Electron Energy | -9089.16095149 | Eh |
| Two Electron Energy | 4025.92043753 | Eh |
| Potential Energy | -3162.24213497 | Eh |
| Kinetic Energy | 1577.88640247 | Eh |
| Virial Ratio | 2.00410000 | |
| Dispersion correction | -0.033686875 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.05582 | -40.10749 | 0.94833 |
| y | -2.43025 | 3.63129 | 1.20105 |
| z | -0.34897 | 1.37264 | 1.02367 |
| μ [Debye] | 4.67977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35573249 | Eh |
| Final Single Point Energy | -1584.38941937 | |
| CPCM Dielectric | -0.03893665 | Eh |
| Nuclear Repulsion | 3478.88478147 | Eh |
| Dispersion correction | -0.033686875 | Eh |
Report data
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