GENERAL INFO
| Title: | Cyflumetofen_CONF94_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347358 |
| 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 | 1.336547 |
| F2 | C27 | 1.339841 |
| F3 | C27 | 1.338725 |
| O4 | C21 | 1.306594 |
| O4 | C28 | 1.443984 |
| O5 | C20 | 1.197776 |
| O6 | C21 | 1.200129 |
| O7 | C31 | 1.407000 |
| O7 | C32 | 1.411770 |
| N8 | C23 | 1.150136 |
| C9 | C10 | 1.521989 |
| C9 | C13 | 1.527271 |
| C9 | C11 | 1.534622 |
| C9 | C12 | 1.532663 |
| C10 | C16 | 1.393097 |
| C10 | C17 | 1.394243 |
| C11 | H34 | 1.091933 |
| C11 | H33 | 1.090938 |
| C11 | H35 | 1.091870 |
| C12 | H36 | 1.090442 |
| C12 | H37 | 1.091821 |
| C12 | H38 | 1.091408 |
| C13 | H39 | 1.091368 |
| C13 | H40 | 1.091620 |
| C13 | H41 | 1.091101 |
| C14 | C20 | 1.563206 |
| C14 | C23 | 1.458597 |
| C14 | C21 | 1.550628 |
| C14 | C15 | 1.519473 |
| C15 | C19 | 1.388870 |
| C15 | C18 | 1.390340 |
| C16 | H42 | 1.080900 |
| C16 | C18 | 1.385544 |
| C17 | H43 | 1.082628 |
| C17 | C19 | 1.384419 |
| C18 | H44 | 1.082616 |
| C19 | H45 | 1.082475 |
| C20 | C22 | 1.498122 |
| C22 | C24 | 1.394012 |
| C22 | C25 | 1.391789 |
| C24 | C26 | 1.390061 |
| C24 | C27 | 1.498214 |
| C25 | H46 | 1.080845 |
| C25 | C29 | 1.384851 |
| C26 | H47 | 1.082545 |
| C26 | C30 | 1.383919 |
| C28 | C31 | 1.512790 |
| C28 | H48 | 1.089985 |
| C28 | H49 | 1.088580 |
| C29 | H50 | 1.081408 |
| C29 | C30 | 1.385224 |
| C30 | H51 | 1.081237 |
| C31 | H52 | 1.092206 |
| C31 | H53 | 1.097791 |
| C32 | H55 | 1.095154 |
| C32 | H54 | 1.089262 |
| C32 | H56 | 1.093676 |
Solvation input
| CPCM Dielectric | -0.04479318Eh |
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 | -1584.34234860 | Eh |
| Nuclear Repulsion | 3560.20379254 | Eh |
| Electronic Energy | -5144.54614114 | Eh |
| One Electron Energy | -9250.97558529 | Eh |
| Two Electron Energy | 4106.42944415 | Eh |
| Potential Energy | -3162.24165962 | Eh |
| Kinetic Energy | 1577.89931102 | Eh |
| Virial Ratio | 2.00408330 | |
| Dispersion correction | -0.037014597 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.91286 | -24.84937 | 1.06349 |
| y | -9.28967 | 9.44870 | 0.15903 |
| z | -42.83906 | 38.25066 | -4.58840 |
| μ [Debye] | 11.97878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3423486 | Eh |
| Final Single Point Energy | -1584.3793632 | |
| CPCM Dielectric | -0.04479318 | Eh |
| Nuclear Repulsion | 3560.20379254 | Eh |
| Dispersion correction | -0.037014597 | Eh |
Report data
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