GENERAL INFO
| Title: | Silafluofen_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463497 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C7 | 1.877379 |
| Si1 | C8 | 1.884293 |
| Si1 | C9 | 1.885095 |
| Si1 | C5 | 1.888108 |
| F2 | C21 | 1.338301 |
| O3 | C16 | 1.347725 |
| O3 | C22 | 1.416802 |
| O4 | C19 | 1.356155 |
| O4 | C24 | 1.366552 |
| C5 | H31 | 1.093699 |
| C5 | H30 | 1.095702 |
| C5 | C6 | 1.532885 |
| C6 | C10 | 1.532425 |
| C6 | H33 | 1.092569 |
| C6 | H32 | 1.095621 |
| C7 | C11 | 1.394112 |
| C7 | C12 | 1.396712 |
| C8 | H35 | 1.091282 |
| C8 | H36 | 1.090662 |
| C8 | H34 | 1.091418 |
| C9 | H39 | 1.091383 |
| C9 | H38 | 1.091044 |
| C9 | H37 | 1.091244 |
| C10 | H41 | 1.093595 |
| C10 | C13 | 1.504578 |
| C10 | H40 | 1.092973 |
| C11 | H42 | 1.084897 |
| C11 | C14 | 1.387162 |
| C12 | H43 | 1.084172 |
| C12 | C15 | 1.382653 |
| C13 | C17 | 1.392232 |
| C13 | C18 | 1.389173 |
| C14 | C16 | 1.392329 |
| C14 | H44 | 1.081600 |
| C15 | C16 | 1.393881 |
| C15 | H45 | 1.082642 |
| C17 | H46 | 1.083703 |
| C17 | C19 | 1.384794 |
| C18 | C20 | 1.388553 |
| C18 | H47 | 1.082650 |
| C19 | C21 | 1.389726 |
| C20 | H48 | 1.081985 |
| C20 | C21 | 1.376688 |
| C22 | H50 | 1.091296 |
| C22 | C23 | 1.515464 |
| C22 | H49 | 1.095175 |
| C23 | H52 | 1.089456 |
| C23 | H53 | 1.090874 |
| C23 | H51 | 1.087359 |
| C24 | C26 | 1.389558 |
| C24 | C25 | 1.386819 |
| C25 | C27 | 1.386735 |
| C25 | H54 | 1.081622 |
| C26 | C28 | 1.386032 |
| C26 | H55 | 1.082463 |
| C27 | H56 | 1.082076 |
| C27 | C29 | 1.386665 |
| C28 | C29 | 1.387591 |
| C28 | H57 | 1.082058 |
| C29 | H58 | 1.081545 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04677862 | Eh |
| Nuclear Repulsion | 3044.91348556 | Eh |
| Electronic Energy | -4554.96026418 | Eh |
| One Electron Energy | -8119.64787167 | Eh |
| Two Electron Energy | 3564.68760749 | Eh |
| Potential Energy | -3014.00268096 | Eh |
| Kinetic Energy | 1503.95590233 | Eh |
| Virial Ratio | 2.00404990 | |
| Dispersion correction | -0.036142924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.67744 | 19.30636 | -0.37108 |
| y | 10.50008 | -10.63427 | -0.13419 |
| z | -2.47118 | 2.20145 | -0.26973 |
| μ [Debye] | 1.21491 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04677862 | Eh |
| Final Single Point Energy | -1510.08292155 | |
| Nuclear Repulsion | 3044.91348556 | Eh |
| Dispersion correction | -0.036142924 | Eh |
Report data
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