GENERAL INFO
| Title: | Silafluofen_CONF388_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407262 |
| 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 | C8 | 1.882120 |
| Si1 | C7 | 1.884517 |
| Si1 | C9 | 1.880451 |
| Si1 | C5 | 1.892927 |
| F2 | C21 | 1.340011 |
| O3 | C22 | 1.425258 |
| O3 | C16 | 1.353246 |
| O4 | C19 | 1.368279 |
| O4 | C24 | 1.372539 |
| C5 | C6 | 1.526074 |
| C5 | H30 | 1.094696 |
| C5 | H31 | 1.096132 |
| C6 | H32 | 1.093756 |
| C6 | H33 | 1.094249 |
| C6 | C10 | 1.530313 |
| C7 | C12 | 1.396150 |
| C7 | C11 | 1.398808 |
| C8 | H34 | 1.091833 |
| C8 | H36 | 1.091724 |
| C8 | H35 | 1.091867 |
| C9 | H37 | 1.091722 |
| C9 | H38 | 1.091788 |
| C9 | H39 | 1.091427 |
| C10 | C13 | 1.502417 |
| C10 | H41 | 1.093842 |
| C10 | H40 | 1.092377 |
| C11 | C14 | 1.384519 |
| C11 | H42 | 1.084349 |
| C12 | H43 | 1.084818 |
| C12 | C15 | 1.388823 |
| C13 | C18 | 1.390685 |
| C13 | C17 | 1.393521 |
| C14 | H44 | 1.083443 |
| C14 | C16 | 1.395019 |
| C15 | C16 | 1.392546 |
| C15 | H45 | 1.082043 |
| C17 | C19 | 1.383916 |
| C17 | H46 | 1.084480 |
| C18 | C20 | 1.388751 |
| C18 | H47 | 1.082521 |
| C19 | C21 | 1.387810 |
| C20 | C21 | 1.377521 |
| C20 | H48 | 1.082288 |
| C22 | H49 | 1.093930 |
| C22 | C23 | 1.514048 |
| C22 | H50 | 1.089485 |
| C23 | H53 | 1.090132 |
| C23 | H52 | 1.090487 |
| C23 | H51 | 1.090164 |
| C24 | C25 | 1.389908 |
| C24 | C26 | 1.389809 |
| C25 | C27 | 1.389065 |
| C25 | H54 | 1.081955 |
| C26 | H55 | 1.082781 |
| C26 | C28 | 1.386542 |
| C27 | C29 | 1.387951 |
| C27 | H56 | 1.082244 |
| C28 | C29 | 1.388816 |
| C28 | H57 | 1.082230 |
| C29 | H58 | 1.081700 |
Solvation input
| CPCM Dielectric | -0.02738536Eh |
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 | -1510.05191317 | Eh |
| Nuclear Repulsion | 2908.53950485 | Eh |
| Electronic Energy | -4418.59141802 | Eh |
| One Electron Energy | -7846.69047386 | Eh |
| Two Electron Energy | 3428.09905584 | Eh |
| Potential Energy | -3013.95899679 | Eh |
| Kinetic Energy | 1503.90708362 | Eh |
| Virial Ratio | 2.00408591 | |
| Dispersion correction | -0.032610471 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.85858 | 17.20735 | -0.65123 |
| y | 24.63037 | -24.32145 | 0.30892 |
| z | 2.72477 | -2.43563 | 0.28915 |
| μ [Debye] | 1.97401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05191317 | Eh |
| Final Single Point Energy | -1510.08452364 | |
| CPCM Dielectric | -0.02738536 | Eh |
| Nuclear Repulsion | 2908.53950485 | Eh |
| Dispersion correction | -0.032610471 | Eh |
Report data
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