GENERAL INFO
| Title: | Silafluofen_CONF571_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408481 |
| 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 | 1.888120 |
| Si1 | C8 | 1.884903 |
| Si1 | C7 | 1.883748 |
| Si1 | C9 | 1.886145 |
| F2 | C21 | 1.341086 |
| O3 | C16 | 1.349980 |
| O3 | C22 | 1.423197 |
| O4 | C19 | 1.369037 |
| O4 | C24 | 1.375756 |
| C5 | H31 | 1.094369 |
| C5 | H30 | 1.094841 |
| C5 | C6 | 1.532888 |
| C6 | H32 | 1.094094 |
| C6 | H33 | 1.092366 |
| C6 | C10 | 1.525349 |
| C7 | C11 | 1.400526 |
| C7 | C12 | 1.393581 |
| C8 | H36 | 1.091682 |
| C8 | H35 | 1.092155 |
| C8 | H34 | 1.091960 |
| C9 | H38 | 1.091850 |
| C9 | H39 | 1.091934 |
| C9 | H37 | 1.091686 |
| C10 | H40 | 1.093607 |
| C10 | H41 | 1.094385 |
| C10 | C13 | 1.509702 |
| C11 | C14 | 1.382277 |
| C11 | H42 | 1.084579 |
| C12 | H43 | 1.084090 |
| C12 | C15 | 1.391739 |
| C13 | C17 | 1.390481 |
| C13 | C18 | 1.394681 |
| C14 | H44 | 1.083470 |
| C14 | C16 | 1.396712 |
| C15 | H45 | 1.081776 |
| C15 | C16 | 1.392044 |
| C17 | H46 | 1.083237 |
| C17 | C19 | 1.387402 |
| C18 | C20 | 1.385944 |
| C18 | H47 | 1.083063 |
| C19 | C21 | 1.383647 |
| C20 | H48 | 1.082533 |
| C20 | C21 | 1.380148 |
| C22 | H50 | 1.094598 |
| C22 | H49 | 1.094656 |
| C22 | C23 | 1.509088 |
| C23 | H51 | 1.090236 |
| C23 | H52 | 1.089461 |
| C23 | H53 | 1.090203 |
| C24 | C25 | 1.387559 |
| C24 | C26 | 1.389992 |
| C25 | C27 | 1.387982 |
| C25 | H54 | 1.082506 |
| C26 | H55 | 1.082745 |
| C26 | C28 | 1.387795 |
| C27 | H56 | 1.082127 |
| C27 | C29 | 1.387638 |
| C28 | H57 | 1.082330 |
| C28 | C29 | 1.388461 |
| C29 | H58 | 1.081781 |
Solvation input
| CPCM Dielectric | -0.02732051Eh |
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 | -1510.05308619 | Eh |
| Nuclear Repulsion | 2918.41664721 | Eh |
| Electronic Energy | -4428.46973339 | Eh |
| One Electron Energy | -7867.06498780 | Eh |
| Two Electron Energy | 3438.59525440 | Eh |
| Potential Energy | -3013.94752888 | Eh |
| Kinetic Energy | 1503.89444270 | Eh |
| Virial Ratio | 2.00409513 | |
| Dispersion correction | -0.033666358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.74898 | 11.72441 | -1.02457 |
| y | 28.29186 | -27.77603 | 0.51583 |
| z | 11.93221 | -10.50238 | 1.42983 |
| μ [Debye] | 4.65936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05308619 | Eh |
| Final Single Point Energy | -1510.08675254 | |
| CPCM Dielectric | -0.02732051 | Eh |
| Nuclear Repulsion | 2918.41664721 | Eh |
| Dispersion correction | -0.033666358 | Eh |
Report data
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