GENERAL INFO
| Title: | Cyflumetofen_CONF658_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347394 |
| 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 | 1.334647 |
| F2 | C27 | 1.338956 |
| F3 | C27 | 1.337771 |
| O4 | C21 | 1.310988 |
| O4 | C28 | 1.440229 |
| O5 | C20 | 1.200519 |
| O6 | C21 | 1.197195 |
| O7 | C32 | 1.411034 |
| O7 | C31 | 1.406177 |
| N8 | C23 | 1.150233 |
| C9 | C12 | 1.533396 |
| C9 | C11 | 1.527447 |
| C9 | C10 | 1.523767 |
| C9 | C13 | 1.533603 |
| C10 | C17 | 1.395626 |
| C10 | C16 | 1.392810 |
| C11 | H33 | 1.091355 |
| C11 | H35 | 1.091564 |
| C11 | H34 | 1.091074 |
| C12 | H38 | 1.091946 |
| C12 | H37 | 1.091346 |
| C12 | H36 | 1.090941 |
| C13 | H39 | 1.091851 |
| C13 | H40 | 1.091538 |
| C13 | H41 | 1.090678 |
| C14 | C21 | 1.548154 |
| C14 | C15 | 1.523285 |
| C14 | C23 | 1.458228 |
| C14 | C20 | 1.557437 |
| C15 | C19 | 1.390499 |
| C15 | C18 | 1.389439 |
| C16 | H42 | 1.081053 |
| C16 | C18 | 1.387726 |
| C17 | H43 | 1.082674 |
| C17 | C19 | 1.384274 |
| C18 | H44 | 1.081960 |
| C19 | H45 | 1.082252 |
| C20 | C22 | 1.492014 |
| C22 | C24 | 1.401733 |
| C22 | C25 | 1.390486 |
| C24 | C26 | 1.386868 |
| C24 | C27 | 1.503185 |
| C25 | C29 | 1.386219 |
| C25 | H46 | 1.081003 |
| C26 | C30 | 1.387621 |
| C26 | H47 | 1.080766 |
| C28 | H48 | 1.088108 |
| C28 | C31 | 1.515945 |
| C28 | H49 | 1.091005 |
| C29 | C30 | 1.382841 |
| C29 | H50 | 1.081109 |
| C30 | H51 | 1.081209 |
| C31 | H53 | 1.098436 |
| C31 | H52 | 1.090934 |
| C32 | H56 | 1.089591 |
| C32 | H54 | 1.095771 |
| C32 | H55 | 1.094054 |
Solvation input
| CPCM Dielectric | -0.04750026Eh |
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 | -1584.34723052 | Eh |
| Nuclear Repulsion | 3434.72519177 | Eh |
| Electronic Energy | -5019.07242229 | Eh |
| One Electron Energy | -9001.25056777 | Eh |
| Two Electron Energy | 3982.17814548 | Eh |
| Potential Energy | -3162.22923508 | Eh |
| Kinetic Energy | 1577.88200456 | Eh |
| Virial Ratio | 2.00409741 | |
| Dispersion correction | -0.033170749 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.70243 | -51.74014 | 0.96230 |
| y | -2.88819 | 3.15028 | 0.26209 |
| z | -2.69548 | 3.98811 | 1.29263 |
| μ [Debye] | 4.14991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34723052 | Eh |
| Final Single Point Energy | -1584.38040127 | |
| CPCM Dielectric | -0.04750026 | Eh |
| Nuclear Repulsion | 3434.72519177 | Eh |
| Dispersion correction | -0.033170749 | Eh |
Report data
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