GENERAL INFO
| Title: | Cyflumetofen_CONF92_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347361 |
| 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 | 1.335260 |
| F2 | C27 | 1.339994 |
| F3 | C27 | 1.336341 |
| O4 | C21 | 1.308633 |
| O4 | C28 | 1.442099 |
| O5 | C20 | 1.199200 |
| O6 | C21 | 1.201086 |
| O7 | C32 | 1.408812 |
| O7 | C31 | 1.406349 |
| N8 | C23 | 1.150168 |
| C9 | C10 | 1.523067 |
| C9 | C13 | 1.533419 |
| C9 | C12 | 1.527059 |
| C9 | C11 | 1.533618 |
| C10 | C17 | 1.392774 |
| C10 | C16 | 1.394600 |
| C11 | H35 | 1.091833 |
| C11 | H33 | 1.090722 |
| C11 | H34 | 1.091568 |
| C12 | H38 | 1.091493 |
| C12 | H37 | 1.091043 |
| C12 | H36 | 1.091510 |
| C13 | H41 | 1.091483 |
| C13 | H39 | 1.091860 |
| C13 | H40 | 1.090728 |
| C14 | C23 | 1.458928 |
| C14 | C15 | 1.531659 |
| C14 | C21 | 1.534254 |
| C14 | C20 | 1.563670 |
| C15 | C18 | 1.390637 |
| C15 | C19 | 1.389813 |
| C16 | C18 | 1.384267 |
| C16 | H42 | 1.082727 |
| C17 | C19 | 1.387359 |
| C17 | H43 | 1.080975 |
| C18 | H44 | 1.081775 |
| C19 | H45 | 1.080112 |
| C20 | C22 | 1.491154 |
| C22 | C24 | 1.404335 |
| C22 | C25 | 1.390421 |
| C24 | C26 | 1.385885 |
| C24 | C27 | 1.504756 |
| C25 | H46 | 1.080915 |
| C25 | C29 | 1.387123 |
| C26 | C30 | 1.387939 |
| C26 | H47 | 1.080592 |
| C28 | C31 | 1.505253 |
| C28 | H48 | 1.090013 |
| C28 | H49 | 1.088435 |
| C29 | H50 | 1.081115 |
| C29 | C30 | 1.380891 |
| C30 | H51 | 1.081004 |
| C31 | H53 | 1.097452 |
| C31 | H52 | 1.098855 |
| C32 | H54 | 1.095489 |
| C32 | H56 | 1.096150 |
| C32 | H55 | 1.089003 |
Solvation input
| CPCM Dielectric | -0.04493640Eh |
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 | -1584.34641055 | Eh |
| Nuclear Repulsion | 3465.26790915 | Eh |
| Electronic Energy | -5049.61431970 | Eh |
| One Electron Energy | -9061.52630651 | Eh |
| Two Electron Energy | 4011.91198681 | Eh |
| Potential Energy | -3162.23720653 | Eh |
| Kinetic Energy | 1577.89079598 | Eh |
| Virial Ratio | 2.00409129 | |
| Dispersion correction | -0.034796202 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.22188 | -36.83259 | -1.61070 |
| y | -15.57323 | 15.05113 | -0.52210 |
| z | -16.13206 | 13.56713 | -2.56493 |
| μ [Debye] | 7.81198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34641055 | Eh |
| Final Single Point Energy | -1584.38120675 | |
| CPCM Dielectric | -0.0449364 | Eh |
| Nuclear Repulsion | 3465.26790915 | Eh |
| Dispersion correction | -0.034796202 | Eh |
Report data
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