GENERAL INFO
| Title: | Silafluofen_CONF242_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407302 |
| 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 | C9 | 1.881185 |
| Si1 | C7 | 1.885294 |
| Si1 | C8 | 1.882791 |
| Si1 | C5 | 1.886153 |
| F2 | C21 | 1.340060 |
| O3 | C16 | 1.350147 |
| O3 | C22 | 1.423945 |
| O4 | C24 | 1.369851 |
| O4 | C19 | 1.366747 |
| C5 | H31 | 1.095124 |
| C5 | H30 | 1.095888 |
| C5 | C6 | 1.528019 |
| C6 | H33 | 1.092928 |
| C6 | C10 | 1.531310 |
| C6 | H32 | 1.094128 |
| C7 | C12 | 1.399092 |
| C7 | C11 | 1.395096 |
| C8 | H36 | 1.091784 |
| C8 | H34 | 1.091814 |
| C8 | H35 | 1.092122 |
| C9 | H39 | 1.091428 |
| C9 | H38 | 1.091629 |
| C9 | H37 | 1.091865 |
| C10 | H41 | 1.093748 |
| C10 | C13 | 1.504473 |
| C10 | H40 | 1.092360 |
| C11 | H42 | 1.084703 |
| C11 | C14 | 1.390118 |
| C12 | C15 | 1.383771 |
| C12 | H43 | 1.084175 |
| C13 | C18 | 1.391319 |
| C13 | C17 | 1.393780 |
| C14 | H44 | 1.082017 |
| C14 | C16 | 1.393428 |
| C15 | H45 | 1.083322 |
| C15 | C16 | 1.395657 |
| C17 | H46 | 1.084229 |
| C17 | C19 | 1.385075 |
| C18 | C20 | 1.388699 |
| C18 | H47 | 1.082583 |
| C19 | C21 | 1.386922 |
| C20 | H48 | 1.082173 |
| C20 | C21 | 1.377141 |
| C22 | C23 | 1.507800 |
| C22 | H50 | 1.094725 |
| C22 | H49 | 1.093867 |
| C23 | H52 | 1.090126 |
| C23 | H53 | 1.089756 |
| C23 | H51 | 1.090103 |
| C24 | C25 | 1.388787 |
| C24 | C26 | 1.388490 |
| C25 | H54 | 1.082629 |
| C25 | C27 | 1.386070 |
| C26 | C28 | 1.388882 |
| C26 | H55 | 1.081991 |
| C27 | H56 | 1.082349 |
| C27 | C29 | 1.388574 |
| C28 | C29 | 1.387326 |
| C28 | H57 | 1.081824 |
| C29 | H58 | 1.081558 |
Solvation input
| CPCM Dielectric | -0.02688987Eh |
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 | -1510.05366591 | Eh |
| Nuclear Repulsion | 2915.86816129 | Eh |
| Electronic Energy | -4425.92182720 | Eh |
| One Electron Energy | -7861.64628654 | Eh |
| Two Electron Energy | 3435.72445934 | Eh |
| Potential Energy | -3013.98385972 | Eh |
| Kinetic Energy | 1503.93019381 | Eh |
| Virial Ratio | 2.00407165 | |
| Dispersion correction | -0.031908361 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.18230 | 14.83472 | -0.34758 |
| y | 21.24276 | -21.43850 | -0.19574 |
| z | -4.01221 | 2.87389 | -1.13833 |
| μ [Debye] | 3.06591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05366591 | Eh |
| Final Single Point Energy | -1510.08557427 | |
| CPCM Dielectric | -0.02688987 | Eh |
| Nuclear Repulsion | 2915.86816129 | Eh |
| Dispersion correction | -0.031908361 | Eh |
Report data
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