GENERAL INFO
| Title: | Silafluofen_CONF289_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415543 |
| 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 | C5 | 1.891331 |
| Si1 | C7 | 1.883380 |
| Si1 | C9 | 1.881442 |
| Si1 | C8 | 1.883359 |
| F2 | C21 | 1.340731 |
| O3 | C16 | 1.346349 |
| O3 | C22 | 1.421886 |
| O4 | C24 | 1.368079 |
| O4 | C19 | 1.361049 |
| C5 | H30 | 1.096936 |
| C5 | C6 | 1.526642 |
| C5 | H31 | 1.095579 |
| C6 | C10 | 1.533753 |
| C6 | H32 | 1.094094 |
| C6 | H33 | 1.094350 |
| C7 | C11 | 1.394857 |
| C7 | C12 | 1.399652 |
| C8 | H36 | 1.092038 |
| C8 | H34 | 1.092126 |
| C8 | H35 | 1.092667 |
| C9 | H37 | 1.092060 |
| C9 | H39 | 1.091964 |
| C9 | H38 | 1.092603 |
| C10 | H40 | 1.093486 |
| C10 | H41 | 1.092866 |
| C10 | C13 | 1.502634 |
| C11 | H42 | 1.084613 |
| C11 | C14 | 1.389949 |
| C12 | H43 | 1.084327 |
| C12 | C15 | 1.383452 |
| C13 | C17 | 1.393282 |
| C13 | C18 | 1.391143 |
| C14 | H44 | 1.081773 |
| C14 | C16 | 1.392549 |
| C15 | H45 | 1.083646 |
| C15 | C16 | 1.396075 |
| C17 | H46 | 1.084414 |
| C17 | C19 | 1.385997 |
| C18 | H47 | 1.082814 |
| C18 | C20 | 1.388501 |
| C19 | C21 | 1.388641 |
| C20 | H48 | 1.082626 |
| C20 | C21 | 1.376922 |
| C22 | C23 | 1.508144 |
| C22 | H49 | 1.095403 |
| C22 | H50 | 1.095164 |
| C23 | H53 | 1.090135 |
| C23 | H52 | 1.090580 |
| C23 | H51 | 1.090734 |
| C24 | C25 | 1.388474 |
| C24 | C26 | 1.389647 |
| C25 | C27 | 1.386857 |
| C25 | H54 | 1.082882 |
| C26 | C28 | 1.388082 |
| C26 | H55 | 1.082956 |
| C27 | H56 | 1.082433 |
| C27 | C29 | 1.388034 |
| C28 | H57 | 1.081820 |
| C28 | C29 | 1.388015 |
| C29 | H58 | 1.082189 |
Solvation input
| CPCM Dielectric | -0.02321657Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.07174533 | Eh |
| Nuclear Repulsion | 2886.42631056 | Eh |
| Electronic Energy | -4396.49805590 | Eh |
| One Electron Energy | -7802.85278784 | Eh |
| Two Electron Energy | 3406.35473195 | Eh |
| Potential Energy | -3013.97765897 | Eh |
| Kinetic Energy | 1503.90591364 | Eh |
| Virial Ratio | 2.00409988 | |
| Dispersion correction | -0.030868493 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.08572 | 11.68551 | -0.40021 |
| y | 24.96499 | -24.36821 | 0.59678 |
| z | 20.70498 | -18.97343 | 1.73156 |
| μ [Debye] | 4.76518 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07174533 | Eh |
| Final Single Point Energy | -1510.10261382 | |
| CPCM Dielectric | -0.02321657 | Eh |
| Nuclear Repulsion | 2886.42631056 | Eh |
| Dispersion correction | -0.030868493 | Eh |
Report data
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