GENERAL INFO
| Title: | Cyflumetofen_CONF601_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347401 |
| 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 | 1.338007 |
| F2 | C27 | 1.331573 |
| F3 | C27 | 1.342625 |
| O4 | C21 | 1.308356 |
| O4 | C28 | 1.438578 |
| O5 | C20 | 1.199310 |
| O6 | C21 | 1.198045 |
| O7 | C31 | 1.406276 |
| O7 | C32 | 1.409488 |
| N8 | C23 | 1.149783 |
| C9 | C13 | 1.533273 |
| C9 | C10 | 1.523274 |
| C9 | C12 | 1.533767 |
| C9 | C11 | 1.527458 |
| C10 | C17 | 1.398828 |
| C10 | C16 | 1.390188 |
| C11 | H34 | 1.091386 |
| C11 | H35 | 1.091031 |
| C11 | H33 | 1.091506 |
| C12 | H37 | 1.091814 |
| C12 | H36 | 1.091455 |
| C12 | H38 | 1.090793 |
| C13 | H41 | 1.090575 |
| C13 | H39 | 1.091809 |
| C13 | H40 | 1.091517 |
| C14 | C15 | 1.522953 |
| C14 | C21 | 1.548607 |
| C14 | C23 | 1.459934 |
| C14 | C20 | 1.549741 |
| C15 | C18 | 1.384841 |
| C15 | C19 | 1.393628 |
| C16 | H42 | 1.080982 |
| C16 | C18 | 1.390102 |
| C17 | C19 | 1.381153 |
| C17 | H43 | 1.082658 |
| C18 | H44 | 1.082227 |
| C19 | H45 | 1.082805 |
| C20 | C22 | 1.497953 |
| C22 | C25 | 1.389359 |
| C22 | C24 | 1.399068 |
| C24 | C26 | 1.386582 |
| C24 | C27 | 1.500105 |
| C25 | H46 | 1.081309 |
| C25 | C29 | 1.387656 |
| C26 | H47 | 1.080787 |
| C26 | C30 | 1.387321 |
| C28 | H49 | 1.088122 |
| C28 | C31 | 1.506080 |
| C28 | H48 | 1.089522 |
| C29 | C30 | 1.383209 |
| C29 | H50 | 1.081131 |
| C30 | H51 | 1.081205 |
| C31 | H53 | 1.097874 |
| C31 | H52 | 1.097921 |
| C32 | H56 | 1.095606 |
| C32 | H55 | 1.089095 |
| C32 | H54 | 1.095481 |
Solvation input
| CPCM Dielectric | -0.04396914Eh |
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 | -1584.34442916 | Eh |
| Nuclear Repulsion | 3441.33608396 | Eh |
| Electronic Energy | -5025.68051313 | Eh |
| One Electron Energy | -9014.48268588 | Eh |
| Two Electron Energy | 3988.80217276 | Eh |
| Potential Energy | -3162.25583774 | Eh |
| Kinetic Energy | 1577.91140857 | Eh |
| Virial Ratio | 2.00407692 | |
| Dispersion correction | -0.033202482 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.09494 | -51.58494 | 0.51000 |
| y | -14.23248 | 15.06717 | 0.83469 |
| z | 3.04890 | -1.53299 | 1.51592 |
| μ [Debye] | 4.58568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34442916 | Eh |
| Final Single Point Energy | -1584.37763164 | |
| CPCM Dielectric | -0.04396914 | Eh |
| Nuclear Repulsion | 3441.33608396 | Eh |
| Dispersion correction | -0.033202482 | Eh |
Report data
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