GENERAL INFO
| Title: | Cyflumetofen_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347412 |
| 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 | 1.336565 |
| F2 | C27 | 1.339352 |
| F3 | C27 | 1.337420 |
| O4 | C28 | 1.444253 |
| O4 | C21 | 1.304957 |
| O5 | C20 | 1.198269 |
| O6 | C21 | 1.201147 |
| O7 | C32 | 1.411998 |
| O7 | C31 | 1.406847 |
| N8 | C23 | 1.149992 |
| C9 | C12 | 1.533999 |
| C9 | C11 | 1.532589 |
| C9 | C10 | 1.522781 |
| C9 | C13 | 1.526726 |
| C10 | C16 | 1.397816 |
| C10 | C17 | 1.389755 |
| C11 | H34 | 1.090614 |
| C11 | H35 | 1.091825 |
| C11 | H33 | 1.091337 |
| C12 | H37 | 1.092040 |
| C12 | H36 | 1.091114 |
| C12 | H38 | 1.091686 |
| C13 | H41 | 1.091132 |
| C13 | H40 | 1.091462 |
| C13 | H39 | 1.091447 |
| C14 | C21 | 1.552808 |
| C14 | C20 | 1.561711 |
| C14 | C15 | 1.518157 |
| C14 | C23 | 1.460552 |
| C15 | C19 | 1.385350 |
| C15 | C18 | 1.394293 |
| C16 | H42 | 1.082734 |
| C16 | C18 | 1.381038 |
| C17 | H43 | 1.080988 |
| C17 | C19 | 1.389742 |
| C18 | H44 | 1.082715 |
| C19 | H45 | 1.082681 |
| C20 | C22 | 1.500109 |
| C22 | C24 | 1.394351 |
| C22 | C25 | 1.392747 |
| C24 | C27 | 1.497656 |
| C24 | C26 | 1.390140 |
| C25 | C29 | 1.384888 |
| C25 | H46 | 1.080629 |
| C26 | H47 | 1.082611 |
| C26 | C30 | 1.383554 |
| C28 | H48 | 1.090033 |
| C28 | C31 | 1.512675 |
| C28 | H49 | 1.088559 |
| C29 | H50 | 1.081419 |
| C29 | C30 | 1.385716 |
| C30 | H51 | 1.081142 |
| C31 | H53 | 1.097709 |
| C31 | H52 | 1.092067 |
| C32 | H56 | 1.093106 |
| C32 | H54 | 1.089181 |
| C32 | H55 | 1.095103 |
Solvation input
| CPCM Dielectric | -0.04506418Eh |
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 | -1584.34280274 | Eh |
| Nuclear Repulsion | 3562.88485910 | Eh |
| Electronic Energy | -5147.22766184 | Eh |
| One Electron Energy | -9256.33703477 | Eh |
| Two Electron Energy | 4109.10937293 | Eh |
| Potential Energy | -3162.23453537 | Eh |
| Kinetic Energy | 1577.89173263 | Eh |
| Virial Ratio | 2.00408841 | |
| Dispersion correction | -0.036978578 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.85513 | -23.20761 | 0.64752 |
| y | -8.33358 | 8.53409 | 0.20051 |
| z | -41.97942 | 37.15539 | -4.82403 |
| μ [Debye] | 12.38217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34280274 | Eh |
| Final Single Point Energy | -1584.37978132 | |
| CPCM Dielectric | -0.04506418 | Eh |
| Nuclear Repulsion | 3562.8848591 | Eh |
| Dispersion correction | -0.036978578 | Eh |
Report data
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