GENERAL INFO
| Title: | Cyflumetofen_CONF757_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347381 |
| 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 | 1.334664 |
| F2 | C27 | 1.340536 |
| F3 | C27 | 1.337110 |
| O4 | C21 | 1.311359 |
| O4 | C28 | 1.442435 |
| O5 | C20 | 1.201480 |
| O6 | C21 | 1.197584 |
| O7 | C31 | 1.407177 |
| O7 | C32 | 1.409539 |
| N8 | C23 | 1.150182 |
| C9 | C11 | 1.532989 |
| C9 | C12 | 1.532819 |
| C9 | C10 | 1.523115 |
| C9 | C13 | 1.527167 |
| C10 | C17 | 1.390218 |
| C10 | C16 | 1.397419 |
| C11 | H33 | 1.090935 |
| C11 | H34 | 1.091842 |
| C11 | H35 | 1.091428 |
| C12 | H37 | 1.090521 |
| C12 | H38 | 1.091554 |
| C12 | H36 | 1.091167 |
| C13 | H40 | 1.091229 |
| C13 | H39 | 1.090900 |
| C13 | H41 | 1.091355 |
| C14 | C21 | 1.546893 |
| C14 | C15 | 1.523317 |
| C14 | C23 | 1.459866 |
| C14 | C20 | 1.557902 |
| C15 | C19 | 1.386068 |
| C15 | C18 | 1.393436 |
| C16 | H42 | 1.082531 |
| C16 | C18 | 1.382099 |
| C17 | H43 | 1.081002 |
| C17 | C19 | 1.389726 |
| C18 | H44 | 1.081649 |
| C19 | H45 | 1.082211 |
| C20 | C22 | 1.488770 |
| C22 | C25 | 1.390358 |
| C22 | C24 | 1.403034 |
| C24 | C26 | 1.385935 |
| C24 | C27 | 1.502376 |
| C25 | C29 | 1.385812 |
| C25 | H46 | 1.080539 |
| C26 | H47 | 1.080380 |
| C26 | C30 | 1.387203 |
| C28 | H49 | 1.088227 |
| C28 | C31 | 1.505443 |
| C28 | H48 | 1.090099 |
| C29 | C30 | 1.382002 |
| C29 | H50 | 1.080775 |
| C30 | H51 | 1.080798 |
| C31 | H53 | 1.097604 |
| C31 | H52 | 1.098890 |
| C32 | H54 | 1.095446 |
| C32 | H55 | 1.095380 |
| C32 | H56 | 1.089190 |
Solvation input
| CPCM Dielectric | -0.04518412Eh |
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 | -1584.34831369 | Eh |
| Nuclear Repulsion | 3370.52988957 | Eh |
| Electronic Energy | -4954.87820326 | Eh |
| One Electron Energy | -8872.54022464 | Eh |
| Two Electron Energy | 3917.66202137 | Eh |
| Potential Energy | -3162.24593700 | Eh |
| Kinetic Energy | 1577.89762331 | Eh |
| Virial Ratio | 2.00408816 | |
| Dispersion correction | -0.030939380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.97225 | -54.30823 | 1.66402 |
| y | -22.79858 | 22.62664 | -0.17194 |
| z | -3.81168 | 4.92501 | 1.11333 |
| μ [Debye] | 5.10771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34831369 | Eh |
| Final Single Point Energy | -1584.37925307 | |
| CPCM Dielectric | -0.04518412 | Eh |
| Nuclear Repulsion | 3370.52988957 | Eh |
| Dispersion correction | -0.030939380 | Eh |
Report data
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