GENERAL INFO
| Title: | Silafluofen_CONF62_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444786 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C8 | 1.886348 |
| Si1 | C9 | 1.884398 |
| Si1 | C7 | 1.875874 |
| Si1 | C5 | 1.896184 |
| F2 | C21 | 1.334499 |
| O3 | C16 | 1.343273 |
| O3 | C22 | 1.413081 |
| O4 | C19 | 1.361859 |
| O4 | C24 | 1.360219 |
| C5 | C6 | 1.533791 |
| C5 | H30 | 1.095156 |
| C5 | H31 | 1.094998 |
| C6 | H33 | 1.095355 |
| C6 | H32 | 1.093900 |
| C6 | C10 | 1.532038 |
| C7 | C12 | 1.392389 |
| C7 | C11 | 1.400032 |
| C8 | H36 | 1.091412 |
| C8 | H34 | 1.090887 |
| C8 | H35 | 1.091236 |
| C9 | H39 | 1.090683 |
| C9 | H37 | 1.091241 |
| C9 | H38 | 1.091331 |
| C10 | C13 | 1.501798 |
| C10 | H41 | 1.091552 |
| C10 | H40 | 1.093789 |
| C11 | H42 | 1.084374 |
| C11 | C14 | 1.379651 |
| C12 | H43 | 1.084174 |
| C12 | C15 | 1.390090 |
| C13 | C18 | 1.391545 |
| C13 | C17 | 1.389727 |
| C14 | H44 | 1.082463 |
| C14 | C16 | 1.396341 |
| C15 | C16 | 1.392056 |
| C15 | H45 | 1.082421 |
| C17 | C19 | 1.387527 |
| C17 | H46 | 1.084359 |
| C18 | C20 | 1.385370 |
| C18 | H47 | 1.082984 |
| C19 | C21 | 1.387241 |
| C20 | H48 | 1.081875 |
| C20 | C21 | 1.380184 |
| C22 | C23 | 1.510422 |
| C22 | H50 | 1.096668 |
| C22 | H49 | 1.095990 |
| C23 | H52 | 1.089506 |
| C23 | H53 | 1.089916 |
| C23 | H51 | 1.089421 |
| C24 | C26 | 1.389356 |
| C24 | C25 | 1.390311 |
| C25 | C27 | 1.386686 |
| C25 | H54 | 1.081974 |
| C26 | C28 | 1.385981 |
| C26 | H55 | 1.082347 |
| C27 | C29 | 1.387339 |
| C27 | H56 | 1.082216 |
| C28 | C29 | 1.387498 |
| C28 | H57 | 1.082339 |
| C29 | H58 | 1.081305 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04952123 | Eh |
| Nuclear Repulsion | 2968.46890582 | Eh |
| Electronic Energy | -4478.51842705 | Eh |
| One Electron Energy | -7965.87132620 | Eh |
| Two Electron Energy | 3487.35289915 | Eh |
| Potential Energy | -3014.00956453 | Eh |
| Kinetic Energy | 1503.96004330 | Eh |
| Virial Ratio | 2.00404896 | |
| Dispersion correction | -0.034505418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.98773 | 16.69421 | -0.29352 |
| y | 25.84999 | -25.27954 | 0.57045 |
| z | -1.24786 | 1.40342 | 0.15556 |
| μ [Debye] | 1.67791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04952123 | Eh |
| Final Single Point Energy | -1510.08402665 | |
| Nuclear Repulsion | 2968.46890582 | Eh |
| Dispersion correction | -0.034505418 | Eh |
Report data
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