GENERAL INFO
| Title: | Silafluofen_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444478 |
| 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 | 1.884487 |
| Si1 | C7 | 1.884229 |
| Si1 | C9 | 1.883071 |
| Si1 | C5 | 1.895053 |
| F2 | C21 | 1.341319 |
| O3 | C16 | 1.348447 |
| O3 | C22 | 1.423012 |
| O4 | C24 | 1.370725 |
| O4 | C19 | 1.366368 |
| C5 | H30 | 1.095025 |
| C5 | H31 | 1.096147 |
| C5 | C6 | 1.529381 |
| C6 | H33 | 1.094568 |
| C6 | C10 | 1.531881 |
| C6 | H32 | 1.093567 |
| C7 | C12 | 1.393812 |
| C7 | C11 | 1.400420 |
| C8 | H35 | 1.092211 |
| C8 | H36 | 1.091596 |
| C8 | H34 | 1.092028 |
| C9 | H37 | 1.091825 |
| C9 | H39 | 1.091648 |
| C9 | H38 | 1.092135 |
| C10 | H41 | 1.091315 |
| C10 | C13 | 1.503547 |
| C10 | H40 | 1.092336 |
| C11 | H42 | 1.084506 |
| C11 | C14 | 1.382963 |
| C12 | H43 | 1.084151 |
| C12 | C15 | 1.390455 |
| C13 | C18 | 1.393683 |
| C13 | C17 | 1.391318 |
| C14 | H44 | 1.083447 |
| C14 | C16 | 1.396286 |
| C15 | C16 | 1.392050 |
| C15 | H45 | 1.081621 |
| C17 | H46 | 1.084031 |
| C17 | C19 | 1.388489 |
| C18 | H47 | 1.082988 |
| C18 | C20 | 1.386106 |
| C19 | C21 | 1.386078 |
| C20 | H48 | 1.082388 |
| C20 | C21 | 1.378828 |
| C22 | C23 | 1.508632 |
| C22 | H49 | 1.094659 |
| C22 | H50 | 1.094434 |
| C23 | H53 | 1.090617 |
| C23 | H51 | 1.089664 |
| C23 | H52 | 1.090495 |
| C24 | C25 | 1.389359 |
| C24 | C26 | 1.389483 |
| C25 | C27 | 1.386646 |
| C25 | H54 | 1.082735 |
| C26 | H55 | 1.081957 |
| C26 | C28 | 1.388750 |
| C27 | C29 | 1.388468 |
| C27 | H56 | 1.082112 |
| C28 | C29 | 1.387572 |
| C28 | H57 | 1.082469 |
| C29 | H58 | 1.081848 |
Solvation input
| CPCM Dielectric | -0.02773344Eh |
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 | -1510.05325066 | Eh |
| Nuclear Repulsion | 2984.65378707 | Eh |
| Electronic Energy | -4494.70703772 | Eh |
| One Electron Energy | -8000.07594457 | Eh |
| Two Electron Energy | 3505.36890685 | Eh |
| Potential Energy | -3013.95843691 | Eh |
| Kinetic Energy | 1503.90518625 | Eh |
| Virial Ratio | 2.00408807 | |
| Dispersion correction | -0.034797026 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.19120 | 14.47423 | -0.71697 |
| y | 28.62763 | -27.24625 | 1.38138 |
| z | -6.01184 | 4.42880 | -1.58305 |
| μ [Debye] | 5.64273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05325066 | Eh |
| Final Single Point Energy | -1510.08804769 | |
| CPCM Dielectric | -0.02773344 | Eh |
| Nuclear Repulsion | 2984.65378707 | Eh |
| Dispersion correction | -0.034797026 | Eh |
Report data
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