GENERAL INFO
| Title: | Silafluofen_CONF224_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408750 |
| 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 | 1.883504 |
| Si1 | C9 | 1.883369 |
| Si1 | C7 | 1.886630 |
| Si1 | C5 | 1.889711 |
| F2 | C21 | 1.340187 |
| O3 | C22 | 1.422603 |
| O3 | C16 | 1.346833 |
| O4 | C24 | 1.370250 |
| O4 | C19 | 1.362739 |
| C5 | H30 | 1.094725 |
| C5 | C6 | 1.528783 |
| C5 | H31 | 1.096393 |
| C6 | H33 | 1.094516 |
| C6 | H32 | 1.093763 |
| C6 | C10 | 1.532072 |
| C7 | C12 | 1.394320 |
| C7 | C11 | 1.399807 |
| C8 | H34 | 1.091948 |
| C8 | H35 | 1.092330 |
| C8 | H36 | 1.092487 |
| C9 | H38 | 1.092096 |
| C9 | H39 | 1.092578 |
| C9 | H37 | 1.092369 |
| C10 | H41 | 1.094033 |
| C10 | H40 | 1.092575 |
| C10 | C13 | 1.502702 |
| C11 | H42 | 1.084787 |
| C11 | C14 | 1.383302 |
| C12 | H43 | 1.084491 |
| C12 | C15 | 1.389804 |
| C13 | C17 | 1.393174 |
| C13 | C18 | 1.390057 |
| C14 | C16 | 1.396515 |
| C14 | H44 | 1.083603 |
| C15 | C16 | 1.392648 |
| C15 | H45 | 1.081651 |
| C17 | H46 | 1.084659 |
| C17 | C19 | 1.384314 |
| C18 | H47 | 1.082821 |
| C18 | C20 | 1.389101 |
| C19 | C21 | 1.388399 |
| C20 | H48 | 1.082499 |
| C20 | C21 | 1.377742 |
| C22 | H50 | 1.090292 |
| C22 | H49 | 1.093790 |
| C22 | C23 | 1.513841 |
| C23 | H51 | 1.090485 |
| C23 | H53 | 1.090159 |
| C23 | H52 | 1.090946 |
| C24 | C25 | 1.390150 |
| C24 | C26 | 1.388352 |
| C25 | C27 | 1.388128 |
| C25 | H54 | 1.082429 |
| C26 | H55 | 1.082897 |
| C26 | C28 | 1.387497 |
| C27 | C29 | 1.387978 |
| C27 | H56 | 1.082363 |
| C28 | C29 | 1.388217 |
| C28 | H57 | 1.082394 |
| C29 | H58 | 1.081679 |
Solvation input
| CPCM Dielectric | -0.02416336Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.06859306 | Eh |
| Nuclear Repulsion | 2923.25725016 | Eh |
| Electronic Energy | -4433.32584321 | Eh |
| One Electron Energy | -7876.59987621 | Eh |
| Two Electron Energy | 3443.27403299 | Eh |
| Potential Energy | -3013.97497060 | Eh |
| Kinetic Energy | 1503.90637754 | Eh |
| Virial Ratio | 2.00409747 | |
| Dispersion correction | -0.032692895 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.47079 | 17.68411 | -0.78668 |
| y | 31.10592 | -30.22890 | 0.87703 |
| z | -3.69855 | 2.92112 | -0.77743 |
| μ [Debye] | 3.58785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06859306 | Eh |
| Final Single Point Energy | -1510.10128595 | |
| CPCM Dielectric | -0.02416336 | Eh |
| Nuclear Repulsion | 2923.25725016 | Eh |
| Dispersion correction | -0.032692895 | Eh |
Report data
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