GENERAL INFO
| Title: | Silafluofen_CONF358_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408852 |
| 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 | 1.884827 |
| Si1 | C9 | 1.885271 |
| Si1 | C7 | 1.877949 |
| Si1 | C5 | 1.893934 |
| F2 | C21 | 1.334611 |
| O3 | C16 | 1.346505 |
| O3 | C22 | 1.412404 |
| O4 | C24 | 1.363732 |
| O4 | C19 | 1.357713 |
| C5 | C6 | 1.526307 |
| C5 | H30 | 1.096168 |
| C5 | H31 | 1.095498 |
| C6 | C10 | 1.531351 |
| C6 | H32 | 1.094137 |
| C6 | H33 | 1.094517 |
| C7 | C11 | 1.397429 |
| C7 | C12 | 1.393265 |
| C8 | H35 | 1.091368 |
| C8 | H36 | 1.090820 |
| C8 | H34 | 1.091342 |
| C9 | H39 | 1.091080 |
| C9 | H38 | 1.091180 |
| C9 | H37 | 1.091267 |
| C10 | H40 | 1.093824 |
| C10 | H41 | 1.093052 |
| C10 | C13 | 1.502082 |
| C11 | H42 | 1.083732 |
| C11 | C14 | 1.381883 |
| C12 | H43 | 1.085312 |
| C12 | C15 | 1.388090 |
| C13 | C17 | 1.391527 |
| C13 | C18 | 1.389280 |
| C14 | H44 | 1.082841 |
| C14 | C16 | 1.394324 |
| C15 | H45 | 1.081452 |
| C15 | C16 | 1.392253 |
| C17 | H46 | 1.084089 |
| C17 | C19 | 1.385895 |
| C18 | H47 | 1.082812 |
| C18 | C20 | 1.387733 |
| C19 | C21 | 1.389556 |
| C20 | H48 | 1.081905 |
| C20 | C21 | 1.378357 |
| C22 | C23 | 1.511112 |
| C22 | H49 | 1.096717 |
| C22 | H50 | 1.096715 |
| C23 | H53 | 1.089660 |
| C23 | H52 | 1.089444 |
| C23 | H51 | 1.090059 |
| C24 | C25 | 1.389048 |
| C24 | C26 | 1.389864 |
| C25 | H54 | 1.082055 |
| C25 | C27 | 1.384572 |
| C26 | C28 | 1.387275 |
| C26 | H55 | 1.082126 |
| C27 | H56 | 1.082096 |
| C27 | C29 | 1.387538 |
| C28 | H57 | 1.081557 |
| C28 | C29 | 1.386621 |
| C29 | H58 | 1.081785 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05062966 | Eh |
| Nuclear Repulsion | 2864.08443348 | Eh |
| Electronic Energy | -4374.13506315 | Eh |
| One Electron Energy | -7757.20026496 | Eh |
| Two Electron Energy | 3383.06520181 | Eh |
| Potential Energy | -3014.00035345 | Eh |
| Kinetic Energy | 1503.94972379 | Eh |
| Virial Ratio | 2.00405659 | |
| Dispersion correction | -0.030345553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.04556 | 15.66063 | -0.38493 |
| y | 29.20044 | -28.42406 | 0.77638 |
| z | 14.43601 | -13.57382 | 0.86220 |
| μ [Debye] | 3.10716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05062966 | Eh |
| Final Single Point Energy | -1510.08097522 | |
| Nuclear Repulsion | 2864.08443348 | Eh |
| Dispersion correction | -0.030345553 | Eh |
Report data
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