GENERAL INFO
| Title: | Silafluofen_CONF34_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404382 |
| 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 | 1.881768 |
| Si1 | C8 | 1.884340 |
| Si1 | C9 | 1.881424 |
| Si1 | C5 | 1.897610 |
| F2 | C21 | 1.340886 |
| O3 | C16 | 1.351435 |
| O3 | C22 | 1.424565 |
| O4 | C24 | 1.370856 |
| O4 | C19 | 1.367735 |
| C5 | C6 | 1.528839 |
| C5 | H30 | 1.095865 |
| C5 | H31 | 1.095471 |
| C6 | H32 | 1.093400 |
| C6 | H33 | 1.094255 |
| C6 | C10 | 1.528715 |
| C7 | C12 | 1.399914 |
| C7 | C11 | 1.392747 |
| C8 | H36 | 1.091637 |
| C8 | H34 | 1.092019 |
| C8 | H35 | 1.092153 |
| C9 | H39 | 1.091803 |
| C9 | H38 | 1.091723 |
| C9 | H37 | 1.091977 |
| C10 | C13 | 1.505795 |
| C10 | H41 | 1.092632 |
| C10 | H40 | 1.093926 |
| C11 | H42 | 1.084124 |
| C11 | C14 | 1.391337 |
| C12 | H43 | 1.085012 |
| C12 | C15 | 1.382108 |
| C13 | C17 | 1.391969 |
| C13 | C18 | 1.393682 |
| C14 | H44 | 1.081557 |
| C14 | C16 | 1.392638 |
| C15 | C16 | 1.396080 |
| C15 | H45 | 1.082730 |
| C17 | H46 | 1.083629 |
| C17 | C19 | 1.385550 |
| C18 | H47 | 1.082720 |
| C18 | C20 | 1.387001 |
| C19 | C21 | 1.386406 |
| C20 | C21 | 1.378488 |
| C20 | H48 | 1.082353 |
| C22 | H49 | 1.089702 |
| C22 | C23 | 1.513310 |
| C22 | H50 | 1.093560 |
| C23 | H53 | 1.090055 |
| C23 | H51 | 1.090502 |
| C23 | H52 | 1.089961 |
| C24 | C26 | 1.388228 |
| C24 | C25 | 1.389062 |
| C25 | H54 | 1.082840 |
| C25 | C27 | 1.386025 |
| C26 | C28 | 1.388894 |
| C26 | H55 | 1.082643 |
| C27 | H56 | 1.082115 |
| C27 | C29 | 1.389014 |
| C28 | C29 | 1.387358 |
| C28 | H57 | 1.082125 |
| C29 | H58 | 1.081582 |
Solvation input
| CPCM Dielectric | -0.02861966Eh |
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 | -1510.05209910 | Eh |
| Nuclear Repulsion | 3048.57836908 | Eh |
| Electronic Energy | -4558.63046818 | Eh |
| One Electron Energy | -8128.43383263 | Eh |
| Two Electron Energy | 3569.80336445 | Eh |
| Potential Energy | -3013.97770458 | Eh |
| Kinetic Energy | 1503.92560548 | Eh |
| Virial Ratio | 2.00407367 | |
| Dispersion correction | -0.036836364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.23661 | 22.00379 | -1.23282 |
| y | 16.37014 | -16.09461 | 0.27553 |
| z | 0.30127 | -0.80115 | -0.49987 |
| μ [Debye] | 3.45313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0520991 | Eh |
| Final Single Point Energy | -1510.08893547 | |
| CPCM Dielectric | -0.02861966 | Eh |
| Nuclear Repulsion | 3048.57836908 | Eh |
| Dispersion correction | -0.036836364 | Eh |
Report data
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