GENERAL INFO
| Title: | Silafluofen_CONF186_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408566 |
| 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 | 1.888775 |
| Si1 | C7 | 1.887764 |
| Si1 | C9 | 1.883121 |
| Si1 | C8 | 1.883485 |
| F2 | C21 | 1.341696 |
| O3 | C16 | 1.349551 |
| O3 | C22 | 1.423273 |
| O4 | C24 | 1.372938 |
| O4 | C19 | 1.366614 |
| C5 | H31 | 1.094266 |
| C5 | H30 | 1.096148 |
| C5 | C6 | 1.528108 |
| C6 | H32 | 1.094427 |
| C6 | H33 | 1.093427 |
| C6 | C10 | 1.531817 |
| C7 | C12 | 1.394926 |
| C7 | C11 | 1.399787 |
| C8 | H34 | 1.091874 |
| C8 | H35 | 1.091854 |
| C8 | H36 | 1.092247 |
| C9 | H37 | 1.091847 |
| C9 | H39 | 1.091993 |
| C9 | H38 | 1.091773 |
| C10 | C13 | 1.501884 |
| C10 | H40 | 1.093973 |
| C10 | H41 | 1.092108 |
| C11 | H42 | 1.084475 |
| C11 | C14 | 1.383867 |
| C12 | H43 | 1.084775 |
| C12 | C15 | 1.390394 |
| C13 | C17 | 1.392798 |
| C13 | C18 | 1.390412 |
| C14 | H44 | 1.083497 |
| C14 | C16 | 1.395938 |
| C15 | H45 | 1.081487 |
| C15 | C16 | 1.392262 |
| C17 | H46 | 1.084839 |
| C17 | C19 | 1.383481 |
| C18 | C20 | 1.389534 |
| C18 | H47 | 1.082680 |
| C19 | C21 | 1.388005 |
| C20 | H48 | 1.082423 |
| C20 | C21 | 1.377889 |
| C22 | C23 | 1.508275 |
| C22 | H50 | 1.094806 |
| C22 | H49 | 1.094582 |
| C23 | H53 | 1.090210 |
| C23 | H51 | 1.089477 |
| C23 | H52 | 1.090884 |
| C24 | C26 | 1.389274 |
| C24 | C25 | 1.389863 |
| C25 | C27 | 1.388539 |
| C25 | H54 | 1.082137 |
| C26 | C28 | 1.386863 |
| C26 | H55 | 1.082851 |
| C27 | C29 | 1.387615 |
| C27 | H56 | 1.082199 |
| C28 | H57 | 1.082495 |
| C28 | C29 | 1.388710 |
| C29 | H58 | 1.081420 |
Solvation input
| CPCM Dielectric | -0.02791977Eh |
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 | -1510.05412692 | Eh |
| Nuclear Repulsion | 2926.71461696 | Eh |
| Electronic Energy | -4436.76874388 | Eh |
| One Electron Energy | -7883.61966538 | Eh |
| Two Electron Energy | 3446.85092150 | Eh |
| Potential Energy | -3013.95686210 | Eh |
| Kinetic Energy | 1503.90273519 | Eh |
| Virial Ratio | 2.00409029 | |
| Dispersion correction | -0.033069798 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.62837 | 15.69391 | -0.93445 |
| y | 27.71361 | -27.19949 | 0.51412 |
| z | 9.82009 | -8.88792 | 0.93217 |
| μ [Debye] | 3.60046 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05412692 | Eh |
| Final Single Point Energy | -1510.08719671 | |
| CPCM Dielectric | -0.02791977 | Eh |
| Nuclear Repulsion | 2926.71461696 | Eh |
| Dispersion correction | -0.033069798 | Eh |
Report data
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