GENERAL INFO
| Title: | Cyflumetofen_CONF389_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347545 |
| 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 | 1.337439 |
| F2 | C27 | 1.344216 |
| F3 | C27 | 1.332614 |
| O4 | C21 | 1.309426 |
| O4 | C28 | 1.440622 |
| O5 | C20 | 1.195102 |
| O6 | C21 | 1.198350 |
| O7 | C31 | 1.402866 |
| O7 | C32 | 1.406590 |
| N8 | C23 | 1.148920 |
| C9 | C10 | 1.523675 |
| C9 | C12 | 1.533889 |
| C9 | C11 | 1.527803 |
| C9 | C13 | 1.533805 |
| C10 | C17 | 1.391619 |
| C10 | C16 | 1.395169 |
| C11 | H35 | 1.091614 |
| C11 | H34 | 1.091397 |
| C11 | H33 | 1.091884 |
| C12 | H38 | 1.092171 |
| C12 | H37 | 1.091824 |
| C12 | H36 | 1.090890 |
| C13 | H39 | 1.092209 |
| C13 | H41 | 1.091118 |
| C13 | H40 | 1.091769 |
| C14 | C21 | 1.544909 |
| C14 | C15 | 1.528191 |
| C14 | C23 | 1.460314 |
| C14 | C20 | 1.559788 |
| C15 | C19 | 1.389130 |
| C15 | C18 | 1.391051 |
| C16 | H42 | 1.082953 |
| C16 | C18 | 1.383870 |
| C17 | H43 | 1.081064 |
| C17 | C19 | 1.388139 |
| C18 | H44 | 1.082212 |
| C19 | H45 | 1.080793 |
| C20 | C22 | 1.496665 |
| C22 | C24 | 1.397467 |
| C22 | C25 | 1.388364 |
| C24 | C26 | 1.387356 |
| C24 | C27 | 1.501135 |
| C25 | C29 | 1.386340 |
| C25 | H46 | 1.081990 |
| C26 | H47 | 1.081233 |
| C26 | C30 | 1.387365 |
| C28 | C31 | 1.506481 |
| C28 | H49 | 1.090490 |
| C28 | H48 | 1.088592 |
| C29 | H50 | 1.081872 |
| C29 | C30 | 1.384082 |
| C30 | H51 | 1.081583 |
| C31 | H53 | 1.098786 |
| C31 | H52 | 1.099264 |
| C32 | H55 | 1.096378 |
| C32 | H54 | 1.096635 |
| C32 | H56 | 1.089597 |
Solvation input
| CPCM Dielectric | -0.03776884Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35805556 | Eh |
| Nuclear Repulsion | 3415.45914124 | Eh |
| Electronic Energy | -4999.81719680 | Eh |
| One Electron Energy | -8962.47587256 | Eh |
| Two Electron Energy | 3962.65867576 | Eh |
| Potential Energy | -3162.24179417 | Eh |
| Kinetic Energy | 1577.88373861 | Eh |
| Virial Ratio | 2.00410316 | |
| Dispersion correction | -0.032748163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.66252 | -31.60979 | -0.94728 |
| y | -23.30716 | 21.09090 | -2.21627 |
| z | -17.99713 | 17.57813 | -0.41901 |
| μ [Debye] | 6.21819 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35805556 | Eh |
| Final Single Point Energy | -1584.39080372 | |
| CPCM Dielectric | -0.03776884 | Eh |
| Nuclear Repulsion | 3415.45914124 | Eh |
| Dispersion correction | -0.032748163 | Eh |
Report data
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