GENERAL INFO
| Title: | Silafluofen_CONF275_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407293 |
| 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 | 1.896292 |
| Si1 | C8 | 1.880441 |
| Si1 | C7 | 1.885231 |
| Si1 | C9 | 1.882649 |
| F2 | C21 | 1.340403 |
| O3 | C16 | 1.349905 |
| O3 | C22 | 1.423643 |
| O4 | C24 | 1.370755 |
| O4 | C19 | 1.368003 |
| C5 | C6 | 1.534432 |
| C5 | H31 | 1.094202 |
| C5 | H30 | 1.095784 |
| C6 | H33 | 1.092239 |
| C6 | C10 | 1.535274 |
| C6 | H32 | 1.094157 |
| C7 | C11 | 1.393132 |
| C7 | C12 | 1.402120 |
| C8 | H35 | 1.091572 |
| C8 | H36 | 1.092281 |
| C8 | H34 | 1.091799 |
| C9 | H39 | 1.091858 |
| C9 | H38 | 1.092029 |
| C9 | H37 | 1.092086 |
| C10 | H41 | 1.092424 |
| C10 | C13 | 1.502963 |
| C10 | H40 | 1.092601 |
| C11 | H42 | 1.084118 |
| C11 | C14 | 1.391842 |
| C12 | H43 | 1.084561 |
| C12 | C15 | 1.381911 |
| C13 | C17 | 1.390517 |
| C13 | C18 | 1.395385 |
| C14 | C16 | 1.390790 |
| C14 | H44 | 1.081855 |
| C15 | C16 | 1.396672 |
| C15 | H45 | 1.083417 |
| C17 | H46 | 1.083949 |
| C17 | C19 | 1.388933 |
| C18 | H47 | 1.083123 |
| C18 | C20 | 1.384900 |
| C19 | C21 | 1.384082 |
| C20 | H48 | 1.082395 |
| C20 | C21 | 1.380268 |
| C22 | H49 | 1.095017 |
| C22 | H50 | 1.094626 |
| C22 | C23 | 1.508434 |
| C23 | H53 | 1.090274 |
| C23 | H52 | 1.090235 |
| C23 | H51 | 1.089696 |
| C24 | C25 | 1.388610 |
| C24 | C26 | 1.390372 |
| C25 | H54 | 1.082464 |
| C25 | C27 | 1.389755 |
| C26 | H55 | 1.082783 |
| C26 | C28 | 1.385572 |
| C27 | H56 | 1.082270 |
| C27 | C29 | 1.386524 |
| C28 | H57 | 1.082106 |
| C28 | C29 | 1.389496 |
| C29 | H58 | 1.081698 |
Solvation input
| CPCM Dielectric | -0.02764684Eh |
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 | -1510.05117493 | Eh |
| Nuclear Repulsion | 3045.85854125 | Eh |
| Electronic Energy | -4555.90971619 | Eh |
| One Electron Energy | -8122.46615634 | Eh |
| Two Electron Energy | 3566.55644015 | Eh |
| Potential Energy | -3013.95726854 | Eh |
| Kinetic Energy | 1503.90609361 | Eh |
| Virial Ratio | 2.00408608 | |
| Dispersion correction | -0.036154287 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.58248 | 16.55340 | -1.02909 |
| y | 14.66964 | -14.25458 | 0.41506 |
| z | 12.55306 | -11.50862 | 1.04445 |
| μ [Debye] | 3.87336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05117493 | Eh |
| Final Single Point Energy | -1510.08732922 | |
| CPCM Dielectric | -0.02764684 | Eh |
| Nuclear Repulsion | 3045.85854125 | Eh |
| Dispersion correction | -0.036154287 | Eh |
Report data
This HTML file
