GENERAL INFO
| Title: | Cyflumetofen_CONF417_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347420 |
| 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 | 1.334440 |
| F2 | C27 | 1.339586 |
| F3 | C27 | 1.336588 |
| O4 | C21 | 1.309195 |
| O4 | C28 | 1.441389 |
| O5 | C20 | 1.198791 |
| O6 | C21 | 1.201202 |
| O7 | C32 | 1.408990 |
| O7 | C31 | 1.407426 |
| N8 | C23 | 1.150245 |
| C9 | C10 | 1.522638 |
| C9 | C13 | 1.532692 |
| C9 | C12 | 1.527281 |
| C9 | C11 | 1.533433 |
| C10 | C16 | 1.391729 |
| C10 | C17 | 1.394958 |
| C11 | H34 | 1.090741 |
| C11 | H35 | 1.092118 |
| C11 | H33 | 1.091733 |
| C12 | H37 | 1.091480 |
| C12 | H36 | 1.090901 |
| C12 | H38 | 1.091752 |
| C13 | H40 | 1.091506 |
| C13 | H41 | 1.091884 |
| C13 | H39 | 1.090756 |
| C14 | C23 | 1.459474 |
| C14 | C21 | 1.534121 |
| C14 | C20 | 1.564923 |
| C14 | C15 | 1.531866 |
| C15 | C19 | 1.391126 |
| C15 | C18 | 1.388556 |
| C16 | C18 | 1.386504 |
| C16 | H42 | 1.080740 |
| C17 | H43 | 1.082733 |
| C17 | C19 | 1.384855 |
| C18 | H44 | 1.078673 |
| C19 | H45 | 1.082313 |
| C20 | C22 | 1.491595 |
| C22 | C25 | 1.390746 |
| C22 | C24 | 1.404540 |
| C24 | C27 | 1.504680 |
| C24 | C26 | 1.386160 |
| C25 | H46 | 1.081242 |
| C25 | C29 | 1.386700 |
| C26 | H47 | 1.080360 |
| C26 | C30 | 1.387872 |
| C28 | H49 | 1.089931 |
| C28 | C31 | 1.506665 |
| C28 | H48 | 1.088438 |
| C29 | H50 | 1.080957 |
| C29 | C30 | 1.381239 |
| C30 | H51 | 1.080948 |
| C31 | H53 | 1.098651 |
| C31 | H52 | 1.097528 |
| C32 | H55 | 1.095692 |
| C32 | H54 | 1.095696 |
| C32 | H56 | 1.089342 |
Solvation input
| CPCM Dielectric | -0.04482727Eh |
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 | -1584.34575451 | Eh |
| Nuclear Repulsion | 3483.48754658 | Eh |
| Electronic Energy | -5067.83330108 | Eh |
| One Electron Energy | -9097.61014148 | Eh |
| Two Electron Energy | 4029.77684040 | Eh |
| Potential Energy | -3162.23494203 | Eh |
| Kinetic Energy | 1577.88918752 | Eh |
| Virial Ratio | 2.00409190 | |
| Dispersion correction | -0.035320921 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.42380 | -49.53278 | -1.10897 |
| y | -19.54389 | 18.86367 | -0.68022 |
| z | -26.80891 | 24.00931 | -2.79961 |
| μ [Debye] | 7.84683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34575451 | Eh |
| Final Single Point Energy | -1584.38107543 | |
| CPCM Dielectric | -0.04482727 | Eh |
| Nuclear Repulsion | 3483.48754658 | Eh |
| Dispersion correction | -0.035320921 | Eh |
Report data
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