GENERAL INFO
| Title: | Silafluofen_CONF114_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407330 |
| 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 | 1.883499 |
| Si1 | C9 | 1.880204 |
| Si1 | C8 | 1.881113 |
| Si1 | C5 | 1.888401 |
| F2 | C21 | 1.341775 |
| O3 | C16 | 1.349775 |
| O3 | C22 | 1.423638 |
| O4 | C24 | 1.374214 |
| O4 | C19 | 1.369898 |
| C5 | C6 | 1.533650 |
| C5 | H31 | 1.093680 |
| C5 | H30 | 1.096453 |
| C6 | C10 | 1.532438 |
| C6 | H33 | 1.092075 |
| C6 | H32 | 1.095672 |
| C7 | C12 | 1.394757 |
| C7 | C11 | 1.399013 |
| C8 | H36 | 1.091901 |
| C8 | H35 | 1.092119 |
| C8 | H34 | 1.091475 |
| C9 | H39 | 1.091608 |
| C9 | H38 | 1.092042 |
| C9 | H37 | 1.091837 |
| C10 | C13 | 1.504103 |
| C10 | H41 | 1.093050 |
| C10 | H40 | 1.092351 |
| C11 | C14 | 1.384268 |
| C11 | H42 | 1.084132 |
| C12 | H43 | 1.085197 |
| C12 | C15 | 1.389339 |
| C13 | C18 | 1.394220 |
| C13 | C17 | 1.391962 |
| C14 | H44 | 1.083340 |
| C14 | C16 | 1.395195 |
| C15 | H45 | 1.082035 |
| C15 | C16 | 1.392847 |
| C17 | H46 | 1.083502 |
| C17 | C19 | 1.386202 |
| C18 | H47 | 1.083042 |
| C18 | C20 | 1.386362 |
| C19 | C21 | 1.386299 |
| C20 | H48 | 1.082563 |
| C20 | C21 | 1.378377 |
| C22 | H49 | 1.094310 |
| C22 | H50 | 1.094719 |
| C22 | C23 | 1.508021 |
| C23 | H52 | 1.090321 |
| C23 | H53 | 1.089676 |
| C23 | H51 | 1.090322 |
| C24 | C25 | 1.387588 |
| C24 | C26 | 1.388416 |
| C25 | C27 | 1.388364 |
| C25 | H54 | 1.082167 |
| C26 | H55 | 1.082696 |
| C26 | C28 | 1.386871 |
| C27 | H56 | 1.082329 |
| C27 | C29 | 1.387774 |
| C28 | H57 | 1.082161 |
| C28 | C29 | 1.389189 |
| C29 | H58 | 1.081612 |
Solvation input
| CPCM Dielectric | -0.02667740Eh |
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 | -1510.05365534 | Eh |
| Nuclear Repulsion | 3018.37692526 | Eh |
| Electronic Energy | -4528.43058060 | Eh |
| One Electron Energy | -8067.18626929 | Eh |
| Two Electron Energy | 3538.75568869 | Eh |
| Potential Energy | -3013.96900674 | Eh |
| Kinetic Energy | 1503.91535139 | Eh |
| Virial Ratio | 2.00408155 | |
| Dispersion correction | -0.035378651 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.49441 | 18.03201 | -0.46240 |
| y | 9.01004 | -8.99960 | 0.01044 |
| z | 11.10513 | -10.69401 | 0.41112 |
| μ [Debye] | 1.57293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05365534 | Eh |
| Final Single Point Energy | -1510.089034 | |
| CPCM Dielectric | -0.0266774 | Eh |
| Nuclear Repulsion | 3018.37692526 | Eh |
| Dispersion correction | -0.035378651 | Eh |
Report data
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