GENERAL INFO
| Title: | Silafluofen_CONF239_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404411 |
| 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 | C5 | 1.887708 |
| Si1 | C8 | 1.880378 |
| Si1 | C7 | 1.882129 |
| Si1 | C9 | 1.883026 |
| F2 | C21 | 1.341733 |
| O3 | C16 | 1.349633 |
| O3 | C22 | 1.423881 |
| O4 | C24 | 1.372820 |
| O4 | C19 | 1.363686 |
| C5 | H30 | 1.096026 |
| C5 | C6 | 1.525907 |
| C5 | H31 | 1.095764 |
| C6 | C10 | 1.534674 |
| C6 | H32 | 1.093640 |
| C6 | H33 | 1.094833 |
| C7 | C12 | 1.401231 |
| C7 | C11 | 1.392511 |
| C8 | H36 | 1.091603 |
| C8 | H34 | 1.091756 |
| C8 | H35 | 1.092059 |
| C9 | H37 | 1.092247 |
| C9 | H39 | 1.091607 |
| C9 | H38 | 1.092169 |
| C10 | H40 | 1.092722 |
| C10 | H41 | 1.092675 |
| C10 | C13 | 1.501390 |
| C11 | H42 | 1.084038 |
| C11 | C14 | 1.391568 |
| C12 | H43 | 1.085253 |
| C12 | C15 | 1.382161 |
| C13 | C17 | 1.393650 |
| C13 | C18 | 1.391112 |
| C14 | H44 | 1.081585 |
| C14 | C16 | 1.391103 |
| C15 | C16 | 1.396898 |
| C15 | H45 | 1.083403 |
| C17 | H46 | 1.083863 |
| C17 | C19 | 1.386465 |
| C18 | H47 | 1.082440 |
| C18 | C20 | 1.388320 |
| C19 | C21 | 1.389102 |
| C20 | H48 | 1.082330 |
| C20 | C21 | 1.376363 |
| C22 | C23 | 1.507958 |
| C22 | H49 | 1.094524 |
| C22 | H50 | 1.094589 |
| C23 | H52 | 1.089581 |
| C23 | H51 | 1.090208 |
| C23 | H53 | 1.090467 |
| C24 | C26 | 1.389023 |
| C24 | C25 | 1.387753 |
| C25 | H54 | 1.082646 |
| C25 | C27 | 1.387190 |
| C26 | C28 | 1.387738 |
| C26 | H55 | 1.083090 |
| C27 | H56 | 1.082096 |
| C27 | C29 | 1.387962 |
| C28 | H57 | 1.081644 |
| C28 | C29 | 1.388233 |
| C29 | H58 | 1.081823 |
Solvation input
| CPCM Dielectric | -0.02681867Eh |
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 | -1510.05475919 | Eh |
| Nuclear Repulsion | 2891.27452248 | Eh |
| Electronic Energy | -4401.32928167 | Eh |
| One Electron Energy | -7812.77591543 | Eh |
| Two Electron Energy | 3411.44663376 | Eh |
| Potential Energy | -3013.97255537 | Eh |
| Kinetic Energy | 1503.91779619 | Eh |
| Virial Ratio | 2.00408065 | |
| Dispersion correction | -0.030914274 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.58259 | 12.11410 | -0.46849 |
| y | 22.85900 | -22.07274 | 0.78626 |
| z | 23.34629 | -21.29267 | 2.05363 |
| μ [Debye] | 5.71485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05475919 | Eh |
| Final Single Point Energy | -1510.08567346 | |
| CPCM Dielectric | -0.02681867 | Eh |
| Nuclear Repulsion | 2891.27452248 | Eh |
| Dispersion correction | -0.030914274 | Eh |
Report data
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