GENERAL INFO
| Title: | Cyflumetofen_CONF778_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347378 |
| 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 | 1.345871 |
| F2 | C27 | 1.337466 |
| F3 | C27 | 1.331263 |
| O4 | C21 | 1.305031 |
| O4 | C28 | 1.440470 |
| O5 | C20 | 1.198297 |
| O6 | C21 | 1.201430 |
| O7 | C32 | 1.409037 |
| O7 | C31 | 1.405756 |
| N8 | C23 | 1.149595 |
| C9 | C10 | 1.523268 |
| C9 | C13 | 1.532821 |
| C9 | C12 | 1.527130 |
| C9 | C11 | 1.533584 |
| C10 | C16 | 1.391781 |
| C10 | C17 | 1.395727 |
| C11 | H34 | 1.091810 |
| C11 | H35 | 1.090653 |
| C11 | H33 | 1.091497 |
| C12 | H37 | 1.091669 |
| C12 | H38 | 1.090957 |
| C12 | H36 | 1.091316 |
| C13 | H39 | 1.090713 |
| C13 | H41 | 1.091796 |
| C13 | H40 | 1.091394 |
| C14 | C20 | 1.552949 |
| C14 | C21 | 1.542400 |
| C14 | C23 | 1.462668 |
| C14 | C15 | 1.538465 |
| C15 | C18 | 1.388447 |
| C15 | C19 | 1.391198 |
| C16 | C18 | 1.388116 |
| C16 | H42 | 1.080798 |
| C17 | H43 | 1.082822 |
| C17 | C19 | 1.384357 |
| C18 | H44 | 1.080493 |
| C19 | H45 | 1.082250 |
| C20 | C22 | 1.496452 |
| C22 | C25 | 1.388582 |
| C22 | C24 | 1.396888 |
| C24 | C27 | 1.498395 |
| C24 | C26 | 1.386285 |
| C25 | C29 | 1.386841 |
| C25 | H46 | 1.082370 |
| C26 | C30 | 1.387007 |
| C26 | H47 | 1.081112 |
| C28 | C31 | 1.505355 |
| C28 | H49 | 1.089253 |
| C28 | H48 | 1.088031 |
| C29 | C30 | 1.384699 |
| C29 | H50 | 1.081261 |
| C30 | H51 | 1.081056 |
| C31 | H52 | 1.098354 |
| C31 | H53 | 1.098048 |
| C32 | H56 | 1.088971 |
| C32 | H54 | 1.095829 |
| C32 | H55 | 1.095591 |
Solvation input
| CPCM Dielectric | -0.04921923Eh |
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 | -1584.34440103 | Eh |
| Nuclear Repulsion | 3462.08165298 | Eh |
| Electronic Energy | -5046.42605401 | Eh |
| One Electron Energy | -9055.48402712 | Eh |
| Two Electron Energy | 4009.05797311 | Eh |
| Potential Energy | -3162.25193259 | Eh |
| Kinetic Energy | 1577.90753156 | Eh |
| Virial Ratio | 2.00407937 | |
| Dispersion correction | -0.035528124 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 73.84926 | -70.32914 | 3.52011 |
| y | -10.90334 | 12.63259 | 1.72925 |
| z | -13.42792 | 13.12982 | -0.29810 |
| μ [Debye] | 9.99750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34440103 | Eh |
| Final Single Point Energy | -1584.37992915 | |
| CPCM Dielectric | -0.04921923 | Eh |
| Nuclear Repulsion | 3462.08165298 | Eh |
| Dispersion correction | -0.035528124 | Eh |
Report data
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