GENERAL INFO
| Title: | Cyflumetofen_CONF410_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347421 |
| 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 | 1.337878 |
| F2 | C27 | 1.333299 |
| F3 | C27 | 1.341464 |
| O4 | C28 | 1.440240 |
| O4 | C21 | 1.311682 |
| O5 | C20 | 1.200718 |
| O6 | C21 | 1.196441 |
| O7 | C32 | 1.408667 |
| O7 | C31 | 1.405589 |
| N8 | C23 | 1.150190 |
| C9 | C13 | 1.533687 |
| C9 | C10 | 1.522460 |
| C9 | C11 | 1.526914 |
| C9 | C12 | 1.533716 |
| C10 | C16 | 1.390630 |
| C10 | C17 | 1.397350 |
| C11 | H33 | 1.091311 |
| C11 | H35 | 1.091566 |
| C11 | H34 | 1.091086 |
| C12 | H38 | 1.091511 |
| C12 | H36 | 1.091911 |
| C12 | H37 | 1.090863 |
| C13 | H40 | 1.091703 |
| C13 | H39 | 1.090548 |
| C13 | H41 | 1.091442 |
| C14 | C15 | 1.521435 |
| C14 | C20 | 1.554269 |
| C14 | C23 | 1.457839 |
| C14 | C21 | 1.548968 |
| C15 | C19 | 1.393701 |
| C15 | C18 | 1.385600 |
| C16 | H42 | 1.081017 |
| C16 | C18 | 1.390261 |
| C17 | C19 | 1.380901 |
| C17 | H43 | 1.082627 |
| C18 | H44 | 1.082494 |
| C19 | H45 | 1.081729 |
| C20 | C22 | 1.492423 |
| C22 | C25 | 1.389749 |
| C22 | C24 | 1.401015 |
| C24 | C26 | 1.386401 |
| C24 | C27 | 1.501886 |
| C25 | H46 | 1.080699 |
| C25 | C29 | 1.386913 |
| C26 | H47 | 1.080704 |
| C26 | C30 | 1.387643 |
| C28 | H48 | 1.087895 |
| C28 | H49 | 1.089946 |
| C28 | C31 | 1.506290 |
| C29 | C30 | 1.382866 |
| C29 | H50 | 1.081189 |
| C30 | H51 | 1.081208 |
| C31 | H53 | 1.098165 |
| C31 | H52 | 1.098116 |
| C32 | H54 | 1.095406 |
| C32 | H55 | 1.095781 |
| C32 | H56 | 1.089218 |
Solvation input
| CPCM Dielectric | -0.04581367Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34708671 | Eh |
| Nuclear Repulsion | 3450.44526239 | Eh |
| Electronic Energy | -5034.79234910 | Eh |
| One Electron Energy | -9032.73626025 | Eh |
| Two Electron Energy | 3997.94391116 | Eh |
| Potential Energy | -3162.25934990 | Eh |
| Kinetic Energy | 1577.91226319 | Eh |
| Virial Ratio | 2.00407806 | |
| Dispersion correction | -0.033304778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.70203 | -54.15414 | 0.54789 |
| y | 3.34485 | -1.70282 | 1.64203 |
| z | -7.51067 | 8.44946 | 0.93878 |
| μ [Debye] | 5.00532 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34708671 | Eh |
| Final Single Point Energy | -1584.38039148 | |
| CPCM Dielectric | -0.04581367 | Eh |
| Nuclear Repulsion | 3450.44526239 | Eh |
| Dispersion correction | -0.033304778 | Eh |
Report data
This HTML file
