GENERAL INFO
| Title: | Silafluofen_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444457 |
| 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 | C7 | 1.881044 |
| Si1 | C8 | 1.881471 |
| Si1 | C9 | 1.884219 |
| Si1 | C5 | 1.895184 |
| F2 | C21 | 1.342128 |
| O3 | C22 | 1.424111 |
| O3 | C16 | 1.352301 |
| O4 | C19 | 1.365437 |
| O4 | C24 | 1.370153 |
| C5 | H31 | 1.095599 |
| C5 | H30 | 1.095666 |
| C5 | C6 | 1.529869 |
| C6 | C10 | 1.528824 |
| C6 | H33 | 1.093212 |
| C6 | H32 | 1.093990 |
| C7 | C11 | 1.391985 |
| C7 | C12 | 1.400525 |
| C8 | H36 | 1.091739 |
| C8 | H34 | 1.091563 |
| C8 | H35 | 1.092193 |
| C9 | H38 | 1.092422 |
| C9 | H37 | 1.091642 |
| C9 | H39 | 1.092040 |
| C10 | C13 | 1.506448 |
| C10 | H40 | 1.093032 |
| C10 | H41 | 1.094501 |
| C11 | H42 | 1.084237 |
| C11 | C14 | 1.391566 |
| C12 | C15 | 1.381615 |
| C12 | H43 | 1.085062 |
| C13 | C17 | 1.391589 |
| C13 | C18 | 1.393539 |
| C14 | H44 | 1.081426 |
| C14 | C16 | 1.392039 |
| C15 | H45 | 1.083468 |
| C15 | C16 | 1.396920 |
| C17 | C19 | 1.385061 |
| C17 | H46 | 1.083983 |
| C18 | H47 | 1.082435 |
| C18 | C20 | 1.387292 |
| C19 | C21 | 1.386600 |
| C20 | H48 | 1.082389 |
| C20 | C21 | 1.377973 |
| C22 | C23 | 1.514025 |
| C22 | H49 | 1.093516 |
| C22 | H50 | 1.089863 |
| C23 | H53 | 1.090214 |
| C23 | H52 | 1.090498 |
| C23 | H51 | 1.090004 |
| C24 | C25 | 1.388909 |
| C24 | C26 | 1.387638 |
| C25 | C27 | 1.386151 |
| C25 | H54 | 1.083182 |
| C26 | C28 | 1.389069 |
| C26 | H55 | 1.083020 |
| C27 | H56 | 1.082149 |
| C27 | C29 | 1.389532 |
| C28 | H57 | 1.082239 |
| C28 | C29 | 1.387625 |
| C29 | H58 | 1.081754 |
Solvation input
| CPCM Dielectric | -0.02766407Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05083018 | Eh |
| Nuclear Repulsion | 3021.42431921 | Eh |
| Electronic Energy | -4531.47514939 | Eh |
| One Electron Energy | -8074.32906341 | Eh |
| Two Electron Energy | 3542.85391402 | Eh |
| Potential Energy | -3013.97602979 | Eh |
| Kinetic Energy | 1503.92519961 | Eh |
| Virial Ratio | 2.00407310 | |
| Dispersion correction | -0.035952769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.92757 | 18.55335 | -0.37422 |
| y | 5.12202 | -5.91188 | -0.78986 |
| z | 19.67255 | -18.29259 | 1.37996 |
| μ [Debye] | 4.15195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05083018 | Eh |
| Final Single Point Energy | -1510.08678295 | |
| CPCM Dielectric | -0.02766407 | Eh |
| Nuclear Repulsion | 3021.42431921 | Eh |
| Dispersion correction | -0.035952769 | Eh |
Report data
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