GENERAL INFO
| Title: | Cyflumetofen_CONF801_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347374 |
| 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 | 1.334529 |
| F2 | C27 | 1.341988 |
| F3 | C27 | 1.337485 |
| O4 | C21 | 1.307837 |
| O4 | C28 | 1.443200 |
| O5 | C20 | 1.197983 |
| O6 | C21 | 1.200752 |
| O7 | C32 | 1.409276 |
| O7 | C31 | 1.406816 |
| N8 | C23 | 1.149851 |
| C9 | C12 | 1.527302 |
| C9 | C11 | 1.534067 |
| C9 | C10 | 1.522346 |
| C9 | C13 | 1.532798 |
| C10 | C17 | 1.389601 |
| C10 | C16 | 1.398179 |
| C11 | H33 | 1.090882 |
| C11 | H35 | 1.091936 |
| C11 | H34 | 1.091672 |
| C12 | H38 | 1.091081 |
| C12 | H37 | 1.091395 |
| C12 | H36 | 1.091582 |
| C13 | H40 | 1.091395 |
| C13 | H39 | 1.090606 |
| C13 | H41 | 1.091838 |
| C14 | C20 | 1.565865 |
| C14 | C21 | 1.544429 |
| C14 | C23 | 1.458151 |
| C14 | C15 | 1.522100 |
| C15 | C19 | 1.385214 |
| C15 | C18 | 1.395005 |
| C16 | C18 | 1.381233 |
| C16 | H42 | 1.082658 |
| C17 | H43 | 1.080941 |
| C17 | C19 | 1.389645 |
| C18 | H44 | 1.082789 |
| C19 | H45 | 1.082425 |
| C20 | C22 | 1.495810 |
| C22 | C24 | 1.393319 |
| C22 | C25 | 1.391515 |
| C24 | C26 | 1.389716 |
| C24 | C27 | 1.496418 |
| C25 | C29 | 1.384837 |
| C25 | H46 | 1.080961 |
| C26 | H47 | 1.082751 |
| C26 | C30 | 1.384372 |
| C28 | C31 | 1.506630 |
| C28 | H49 | 1.089830 |
| C28 | H48 | 1.087905 |
| C29 | C30 | 1.385906 |
| C29 | H50 | 1.081371 |
| C30 | H51 | 1.081156 |
| C31 | H53 | 1.098614 |
| C31 | H52 | 1.096926 |
| C32 | H56 | 1.095172 |
| C32 | H55 | 1.088958 |
| C32 | H54 | 1.095466 |
Solvation input
| CPCM Dielectric | -0.04680505Eh |
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 | -1584.34429586 | Eh |
| Nuclear Repulsion | 3486.39846820 | Eh |
| Electronic Energy | -5070.74276406 | Eh |
| One Electron Energy | -9103.62120234 | Eh |
| Two Electron Energy | 4032.87843828 | Eh |
| Potential Energy | -3162.25002951 | Eh |
| Kinetic Energy | 1577.90573365 | Eh |
| Virial Ratio | 2.00408045 | |
| Dispersion correction | -0.034488512 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.93093 | -27.32691 | 1.60402 |
| y | -7.27200 | 9.23969 | 1.96769 |
| z | -31.01906 | 27.51964 | -3.49942 |
| μ [Debye] | 10.98888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34429586 | Eh |
| Final Single Point Energy | -1584.37878437 | |
| CPCM Dielectric | -0.04680505 | Eh |
| Nuclear Repulsion | 3486.3984682 | Eh |
| Dispersion correction | -0.034488512 | Eh |
Report data
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