GENERAL INFO
| Title: | Cyflumetofen_CONF220_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347436 |
| 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 | 1.344055 |
| F2 | C27 | 1.331660 |
| F3 | C27 | 1.337434 |
| O4 | C28 | 1.442356 |
| O4 | C21 | 1.309164 |
| O5 | C20 | 1.197936 |
| O6 | C21 | 1.199174 |
| O7 | C31 | 1.405590 |
| O7 | C32 | 1.409038 |
| N8 | C23 | 1.149818 |
| C9 | C10 | 1.522493 |
| C9 | C12 | 1.527120 |
| C9 | C11 | 1.533310 |
| C9 | C13 | 1.533750 |
| C10 | C16 | 1.390401 |
| C10 | C17 | 1.397088 |
| C11 | H34 | 1.090578 |
| C11 | H33 | 1.091760 |
| C11 | H35 | 1.091519 |
| C12 | H36 | 1.091467 |
| C12 | H37 | 1.091025 |
| C12 | H38 | 1.091406 |
| C13 | H40 | 1.091881 |
| C13 | H39 | 1.091542 |
| C13 | H41 | 1.091111 |
| C14 | C23 | 1.458239 |
| C14 | C21 | 1.546454 |
| C14 | C20 | 1.553623 |
| C14 | C15 | 1.526817 |
| C15 | C18 | 1.385417 |
| C15 | C19 | 1.393373 |
| C16 | H42 | 1.080951 |
| C16 | C18 | 1.389838 |
| C17 | H43 | 1.082881 |
| C17 | C19 | 1.382193 |
| C18 | H44 | 1.082352 |
| C19 | H45 | 1.081250 |
| C20 | C22 | 1.496032 |
| C22 | C24 | 1.397159 |
| C22 | C25 | 1.388599 |
| C24 | C26 | 1.386862 |
| C24 | C27 | 1.498486 |
| C25 | C29 | 1.386835 |
| C25 | H46 | 1.081471 |
| C26 | H47 | 1.081084 |
| C26 | C30 | 1.386800 |
| C28 | C31 | 1.505583 |
| C28 | H49 | 1.088004 |
| C28 | H48 | 1.089954 |
| C29 | C30 | 1.384219 |
| C29 | H50 | 1.081257 |
| C30 | H51 | 1.081101 |
| C31 | H52 | 1.098031 |
| C31 | H53 | 1.098261 |
| C32 | H56 | 1.095722 |
| C32 | H54 | 1.089244 |
| C32 | H55 | 1.095878 |
Solvation input
| CPCM Dielectric | -0.04569243Eh |
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 | -1584.34715941 | Eh |
| Nuclear Repulsion | 3441.01464519 | Eh |
| Electronic Energy | -5025.36180460 | Eh |
| One Electron Energy | -9013.82070796 | Eh |
| Two Electron Energy | 3988.45890336 | Eh |
| Potential Energy | -3162.25231150 | Eh |
| Kinetic Energy | 1577.90515208 | Eh |
| Virial Ratio | 2.00408263 | |
| Dispersion correction | -0.033891771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.15290 | -45.57100 | 0.58190 |
| y | -22.02714 | 20.00842 | -2.01872 |
| z | -31.59535 | 30.83086 | -0.76449 |
| μ [Debye] | 5.68267 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34715941 | Eh |
| Final Single Point Energy | -1584.38105118 | |
| CPCM Dielectric | -0.04569243 | Eh |
| Nuclear Repulsion | 3441.01464519 | Eh |
| Dispersion correction | -0.033891771 | Eh |
Report data
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