GENERAL INFO
| Title: | Cyflumetofen_CONF474_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347411 |
| 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 | 1.337725 |
| F2 | C27 | 1.338655 |
| F3 | C27 | 1.337697 |
| O4 | C28 | 1.445174 |
| O4 | C21 | 1.309585 |
| O5 | C20 | 1.198456 |
| O6 | C21 | 1.197514 |
| O7 | C31 | 1.406754 |
| O7 | C32 | 1.409574 |
| N8 | C23 | 1.149731 |
| C9 | C11 | 1.533983 |
| C9 | C13 | 1.533159 |
| C9 | C12 | 1.527004 |
| C9 | C10 | 1.522430 |
| C10 | C16 | 1.398098 |
| C10 | C17 | 1.389662 |
| C11 | H35 | 1.091708 |
| C11 | H33 | 1.091846 |
| C11 | H34 | 1.090884 |
| C12 | H36 | 1.091020 |
| C12 | H37 | 1.091504 |
| C12 | H38 | 1.091468 |
| C13 | H39 | 1.091857 |
| C13 | H40 | 1.090690 |
| C13 | H41 | 1.091529 |
| C14 | C21 | 1.556190 |
| C14 | C20 | 1.561486 |
| C14 | C15 | 1.517554 |
| C14 | C23 | 1.460926 |
| C15 | C19 | 1.385362 |
| C15 | C18 | 1.394828 |
| C16 | H42 | 1.082650 |
| C16 | C18 | 1.380934 |
| C17 | C19 | 1.390037 |
| C17 | H43 | 1.080879 |
| C18 | H44 | 1.082406 |
| C19 | H45 | 1.082617 |
| C20 | C22 | 1.499361 |
| C22 | C24 | 1.394138 |
| C22 | C25 | 1.391735 |
| C24 | C27 | 1.499105 |
| C24 | C26 | 1.390638 |
| C25 | H46 | 1.081091 |
| C25 | C29 | 1.384756 |
| C26 | H47 | 1.082663 |
| C26 | C30 | 1.384167 |
| C28 | C31 | 1.505544 |
| C28 | H49 | 1.089867 |
| C28 | H48 | 1.088323 |
| C29 | H50 | 1.081818 |
| C29 | C30 | 1.385744 |
| C30 | H51 | 1.081154 |
| C31 | H52 | 1.096815 |
| C31 | H53 | 1.098551 |
| C32 | H56 | 1.089234 |
| C32 | H55 | 1.095823 |
| C32 | H54 | 1.095485 |
Solvation input
| CPCM Dielectric | -0.04770384Eh |
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 | -1584.34401832 | Eh |
| Nuclear Repulsion | 3525.80685872 | Eh |
| Electronic Energy | -5110.15087705 | Eh |
| One Electron Energy | -9181.47824566 | Eh |
| Two Electron Energy | 4071.32736862 | Eh |
| Potential Energy | -3162.22545875 | Eh |
| Kinetic Energy | 1577.88144043 | Eh |
| Virial Ratio | 2.00409573 | |
| Dispersion correction | -0.036227551 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.82037 | -21.24221 | -0.42184 |
| y | -5.85829 | 6.76205 | 0.90376 |
| z | -38.10369 | 33.37789 | -4.72581 |
| μ [Debye] | 12.27664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34401832 | Eh |
| Final Single Point Energy | -1584.38024587 | |
| CPCM Dielectric | -0.04770384 | Eh |
| Nuclear Repulsion | 3525.80685872 | Eh |
| Dispersion correction | -0.036227551 | Eh |
Report data
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