GENERAL INFO
| Title: | Cyflumetofen_CONF739_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347389 |
| 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 | 1.337421 |
| F2 | C27 | 1.332679 |
| F3 | C27 | 1.344385 |
| O4 | C21 | 1.306121 |
| O4 | C28 | 1.441653 |
| O5 | C20 | 1.198706 |
| O6 | C21 | 1.202129 |
| O7 | C32 | 1.411799 |
| O7 | C31 | 1.407122 |
| N8 | C23 | 1.149668 |
| C9 | C11 | 1.533657 |
| C9 | C12 | 1.533535 |
| C9 | C10 | 1.522776 |
| C9 | C13 | 1.527570 |
| C10 | C17 | 1.390541 |
| C10 | C16 | 1.397103 |
| C11 | H34 | 1.090909 |
| C11 | H35 | 1.091918 |
| C11 | H33 | 1.091584 |
| C12 | H36 | 1.090658 |
| C12 | H37 | 1.091862 |
| C12 | H38 | 1.091493 |
| C13 | H40 | 1.091470 |
| C13 | H39 | 1.090946 |
| C13 | H41 | 1.091600 |
| C14 | C15 | 1.532122 |
| C14 | C23 | 1.461827 |
| C14 | C21 | 1.539800 |
| C14 | C20 | 1.556508 |
| C15 | C19 | 1.386995 |
| C15 | C18 | 1.393373 |
| C16 | H42 | 1.082794 |
| C16 | C18 | 1.383473 |
| C17 | H43 | 1.080904 |
| C17 | C19 | 1.388411 |
| C18 | H44 | 1.081118 |
| C19 | H45 | 1.082141 |
| C20 | C22 | 1.494677 |
| C22 | C24 | 1.397682 |
| C22 | C25 | 1.388939 |
| C24 | C26 | 1.386698 |
| C24 | C27 | 1.500487 |
| C25 | C29 | 1.387160 |
| C25 | H46 | 1.081897 |
| C26 | C30 | 1.387177 |
| C26 | H47 | 1.081184 |
| C28 | C31 | 1.515065 |
| C28 | H48 | 1.089635 |
| C28 | H49 | 1.088781 |
| C29 | C30 | 1.384097 |
| C29 | H50 | 1.081319 |
| C30 | H51 | 1.081187 |
| C31 | H53 | 1.097498 |
| C31 | H52 | 1.092052 |
| C32 | H54 | 1.095232 |
| C32 | H55 | 1.093911 |
| C32 | H56 | 1.089514 |
Solvation input
| CPCM Dielectric | -0.04983975Eh |
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 | -1584.34505790 | Eh |
| Nuclear Repulsion | 3448.23986063 | Eh |
| Electronic Energy | -5032.58491853 | Eh |
| One Electron Energy | -9028.65145270 | Eh |
| Two Electron Energy | 3996.06653416 | Eh |
| Potential Energy | -3162.22868093 | Eh |
| Kinetic Energy | 1577.88362303 | Eh |
| Virial Ratio | 2.00409500 | |
| Dispersion correction | -0.033379806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.65213 | -55.72197 | 2.93017 |
| y | 0.81088 | 0.73127 | 1.54215 |
| z | -10.60575 | 10.13206 | -0.47369 |
| μ [Debye] | 8.50210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3450579 | Eh |
| Final Single Point Energy | -1584.3784377 | |
| CPCM Dielectric | -0.04983975 | Eh |
| Nuclear Repulsion | 3448.23986063 | Eh |
| Dispersion correction | -0.033379806 | Eh |
Report data
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