GENERAL INFO
| Title: | Silafluofen_CONF229_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407307 |
| 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 | C7 | 1.882895 |
| Si1 | C8 | 1.880647 |
| Si1 | C9 | 1.881125 |
| Si1 | C5 | 1.890573 |
| F2 | C21 | 1.341035 |
| O3 | C22 | 1.424976 |
| O3 | C16 | 1.351009 |
| O4 | C19 | 1.366811 |
| O4 | C24 | 1.369443 |
| C5 | H31 | 1.094571 |
| C5 | H30 | 1.095769 |
| C5 | C6 | 1.531231 |
| C6 | C10 | 1.525923 |
| C6 | H33 | 1.092307 |
| C6 | H32 | 1.094413 |
| C7 | C12 | 1.400019 |
| C7 | C11 | 1.394309 |
| C8 | H34 | 1.091827 |
| C8 | H35 | 1.091562 |
| C8 | H36 | 1.091972 |
| C9 | H39 | 1.091834 |
| C9 | H38 | 1.091633 |
| C9 | H37 | 1.092080 |
| C10 | C13 | 1.508946 |
| C10 | H41 | 1.094900 |
| C10 | H40 | 1.093185 |
| C11 | H42 | 1.084305 |
| C11 | C14 | 1.390579 |
| C12 | H43 | 1.084590 |
| C12 | C15 | 1.383117 |
| C13 | C18 | 1.392788 |
| C13 | C17 | 1.394103 |
| C14 | C16 | 1.392645 |
| C14 | H44 | 1.081504 |
| C15 | C16 | 1.396370 |
| C15 | H45 | 1.083482 |
| C17 | H46 | 1.083799 |
| C17 | C19 | 1.384691 |
| C18 | C20 | 1.387862 |
| C18 | H47 | 1.082864 |
| C19 | C21 | 1.387189 |
| C20 | H48 | 1.082334 |
| C20 | C21 | 1.377083 |
| C22 | H49 | 1.089752 |
| C22 | C23 | 1.513345 |
| C22 | H50 | 1.093566 |
| C23 | H51 | 1.090660 |
| C23 | H52 | 1.089698 |
| C23 | H53 | 1.090078 |
| C24 | C25 | 1.389382 |
| C24 | C26 | 1.388017 |
| C25 | H54 | 1.082760 |
| C25 | C27 | 1.385946 |
| C26 | C28 | 1.389062 |
| C26 | H55 | 1.082769 |
| C27 | C29 | 1.389477 |
| C27 | H56 | 1.082134 |
| C28 | C29 | 1.387406 |
| C28 | H57 | 1.082124 |
| C29 | H58 | 1.081644 |
Solvation input
| CPCM Dielectric | -0.02824571Eh |
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 | -1510.05191795 | Eh |
| Nuclear Repulsion | 3005.35352236 | Eh |
| Electronic Energy | -4515.40544031 | Eh |
| One Electron Energy | -8042.22603387 | Eh |
| Two Electron Energy | 3526.82059356 | Eh |
| Potential Energy | -3013.97039723 | Eh |
| Kinetic Energy | 1503.91847928 | Eh |
| Virial Ratio | 2.00407831 | |
| Dispersion correction | -0.035125943 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.90130 | 19.22630 | -0.67499 |
| y | 17.22240 | -17.13398 | 0.08842 |
| z | -9.11715 | 7.44407 | -1.67307 |
| μ [Debye] | 4.59117 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05191795 | Eh |
| Final Single Point Energy | -1510.08704389 | |
| CPCM Dielectric | -0.02824571 | Eh |
| Nuclear Repulsion | 3005.35352236 | Eh |
| Dispersion correction | -0.035125943 | Eh |
Report data
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