GENERAL INFO
| Title: | Cyflumetofen_CONF788_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347377 |
| 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 | 1.337510 |
| F2 | C27 | 1.331966 |
| F3 | C27 | 1.345376 |
| O4 | C28 | 1.439978 |
| O4 | C21 | 1.306453 |
| O5 | C20 | 1.198331 |
| O6 | C21 | 1.201588 |
| O7 | C32 | 1.409330 |
| O7 | C31 | 1.405900 |
| N8 | C23 | 1.149615 |
| C9 | C10 | 1.522928 |
| C9 | C11 | 1.532827 |
| C9 | C13 | 1.527034 |
| C9 | C12 | 1.534143 |
| C10 | C16 | 1.391988 |
| C10 | C17 | 1.395549 |
| C11 | H33 | 1.090874 |
| C11 | H34 | 1.091929 |
| C11 | H35 | 1.091460 |
| C12 | H38 | 1.091796 |
| C12 | H37 | 1.090550 |
| C12 | H36 | 1.091677 |
| C13 | H40 | 1.091703 |
| C13 | H41 | 1.091041 |
| C13 | H39 | 1.091408 |
| C14 | C20 | 1.552165 |
| C14 | C15 | 1.536356 |
| C14 | C23 | 1.461927 |
| C14 | C21 | 1.539410 |
| C15 | C18 | 1.388544 |
| C15 | C19 | 1.390700 |
| C16 | C18 | 1.388079 |
| C16 | H42 | 1.080931 |
| C17 | H43 | 1.082780 |
| C17 | C19 | 1.383784 |
| C18 | H44 | 1.081295 |
| C19 | H45 | 1.082145 |
| C20 | C22 | 1.496932 |
| C22 | C25 | 1.388873 |
| C22 | C24 | 1.397087 |
| C24 | C27 | 1.500421 |
| C24 | C26 | 1.387101 |
| C25 | C29 | 1.387176 |
| C25 | H46 | 1.081554 |
| C26 | C30 | 1.387322 |
| C26 | H47 | 1.081163 |
| C28 | H48 | 1.088108 |
| C28 | C31 | 1.505923 |
| C28 | H49 | 1.089483 |
| C29 | C30 | 1.384103 |
| C29 | H50 | 1.081329 |
| C30 | H51 | 1.081247 |
| C31 | H52 | 1.098164 |
| C31 | H53 | 1.098110 |
| C32 | H54 | 1.095749 |
| C32 | H56 | 1.089183 |
| C32 | H55 | 1.095480 |
Solvation input
| CPCM Dielectric | -0.04949380Eh |
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 | -1584.34458862 | Eh |
| Nuclear Repulsion | 3467.32614119 | Eh |
| Electronic Energy | -5051.67072980 | Eh |
| One Electron Energy | -9065.82772275 | Eh |
| Two Electron Energy | 4014.15699295 | Eh |
| Potential Energy | -3162.25129563 | Eh |
| Kinetic Energy | 1577.90670701 | Eh |
| Virial Ratio | 2.00408001 | |
| Dispersion correction | -0.035740261 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.72591 | -70.84906 | 3.87685 |
| y | -8.25012 | 10.25493 | 2.00481 |
| z | -14.30134 | 13.80902 | -0.49231 |
| μ [Debye] | 11.16415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34458862 | Eh |
| Final Single Point Energy | -1584.38032888 | |
| CPCM Dielectric | -0.0494938 | Eh |
| Nuclear Repulsion | 3467.32614119 | Eh |
| Dispersion correction | -0.035740261 | Eh |
Report data
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