GENERAL INFO
| Title: | Silafluofen_CONF434_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415321 |
| 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 | 1.880502 |
| Si1 | C7 | 1.885668 |
| Si1 | C9 | 1.881428 |
| Si1 | C5 | 1.888085 |
| F2 | C21 | 1.340528 |
| O3 | C16 | 1.347689 |
| O3 | C22 | 1.423910 |
| O4 | C24 | 1.370467 |
| O4 | C19 | 1.366908 |
| C5 | H31 | 1.095334 |
| C5 | H30 | 1.095312 |
| C5 | C6 | 1.529591 |
| C6 | H32 | 1.094452 |
| C6 | C10 | 1.524828 |
| C6 | H33 | 1.092516 |
| C7 | C12 | 1.401964 |
| C7 | C11 | 1.394099 |
| C8 | H34 | 1.091831 |
| C8 | H35 | 1.091452 |
| C8 | H36 | 1.092159 |
| C9 | H39 | 1.091948 |
| C9 | H38 | 1.091722 |
| C9 | H37 | 1.092377 |
| C10 | C13 | 1.508574 |
| C10 | H41 | 1.094893 |
| C10 | H40 | 1.093355 |
| C11 | H42 | 1.084159 |
| C11 | C14 | 1.391189 |
| C12 | H43 | 1.084313 |
| C12 | C15 | 1.382986 |
| C13 | C18 | 1.394465 |
| C13 | C17 | 1.391819 |
| C14 | H44 | 1.081539 |
| C14 | C16 | 1.392508 |
| C15 | C16 | 1.396678 |
| C15 | H45 | 1.083371 |
| C17 | H46 | 1.083495 |
| C17 | C19 | 1.386599 |
| C18 | C20 | 1.386204 |
| C18 | H47 | 1.083082 |
| C19 | C21 | 1.385031 |
| C20 | H48 | 1.082407 |
| C20 | C21 | 1.379332 |
| C22 | C23 | 1.507593 |
| C22 | H49 | 1.094744 |
| C22 | H50 | 1.094858 |
| C23 | H51 | 1.089725 |
| C23 | H53 | 1.090227 |
| C23 | H52 | 1.090642 |
| C24 | C26 | 1.388554 |
| C24 | C25 | 1.390615 |
| C25 | H54 | 1.082704 |
| C25 | C27 | 1.384864 |
| C26 | H55 | 1.081534 |
| C26 | C28 | 1.390235 |
| C27 | H56 | 1.082072 |
| C27 | C29 | 1.389299 |
| C28 | H57 | 1.082235 |
| C28 | C29 | 1.386384 |
| C29 | H58 | 1.081733 |
Solvation input
| CPCM Dielectric | -0.02989620Eh |
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 | -1510.05306397 | Eh |
| Nuclear Repulsion | 2966.40702967 | Eh |
| Electronic Energy | -4476.46009364 | Eh |
| One Electron Energy | -7963.84702699 | Eh |
| Two Electron Energy | 3487.38693334 | Eh |
| Potential Energy | -3013.96235415 | Eh |
| Kinetic Energy | 1503.90929017 | Eh |
| Virial Ratio | 2.00408520 | |
| Dispersion correction | -0.033607112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.68977 | 13.94863 | -0.74114 |
| y | 26.64057 | -26.00159 | 0.63898 |
| z | -0.29798 | 0.05055 | -0.24742 |
| μ [Debye] | 2.56557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05306397 | Eh |
| Final Single Point Energy | -1510.08667109 | |
| CPCM Dielectric | -0.0298962 | Eh |
| Nuclear Repulsion | 2966.40702967 | Eh |
| Dispersion correction | -0.033607112 | Eh |
Report data
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