GENERAL INFO
| Title: | Silafluofen_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444708 |
| 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 | 1.883964 |
| Si1 | C7 | 1.884484 |
| Si1 | C9 | 1.882584 |
| Si1 | C5 | 1.905185 |
| F2 | C21 | 1.339992 |
| O3 | C16 | 1.345119 |
| O3 | C22 | 1.421464 |
| O4 | C24 | 1.367144 |
| O4 | C19 | 1.363832 |
| C5 | H30 | 1.095056 |
| C5 | C6 | 1.527816 |
| C5 | H31 | 1.096201 |
| C6 | H33 | 1.093901 |
| C6 | C10 | 1.530076 |
| C6 | H32 | 1.094824 |
| C7 | C12 | 1.393307 |
| C7 | C11 | 1.401156 |
| C8 | H34 | 1.092438 |
| C8 | H35 | 1.091961 |
| C8 | H36 | 1.092753 |
| C9 | H37 | 1.092124 |
| C9 | H39 | 1.092026 |
| C9 | H38 | 1.092743 |
| C10 | H40 | 1.092890 |
| C10 | H41 | 1.093421 |
| C10 | C13 | 1.501826 |
| C11 | H42 | 1.085005 |
| C11 | C14 | 1.382637 |
| C12 | C15 | 1.390862 |
| C12 | H43 | 1.084168 |
| C13 | C17 | 1.393065 |
| C13 | C18 | 1.391123 |
| C14 | H44 | 1.083702 |
| C14 | C16 | 1.397695 |
| C15 | H45 | 1.081756 |
| C15 | C16 | 1.392250 |
| C17 | C19 | 1.384918 |
| C17 | H46 | 1.085572 |
| C18 | C20 | 1.388547 |
| C18 | H47 | 1.082951 |
| C19 | C21 | 1.387329 |
| C20 | H48 | 1.082575 |
| C20 | C21 | 1.378049 |
| C22 | C23 | 1.508410 |
| C22 | H49 | 1.095302 |
| C22 | H50 | 1.095391 |
| C23 | H51 | 1.090476 |
| C23 | H52 | 1.090197 |
| C23 | H53 | 1.090575 |
| C24 | C26 | 1.389755 |
| C24 | C25 | 1.389103 |
| C25 | H54 | 1.083103 |
| C25 | C27 | 1.386079 |
| C26 | C28 | 1.388563 |
| C26 | H55 | 1.082283 |
| C27 | C29 | 1.388531 |
| C27 | H56 | 1.082451 |
| C28 | C29 | 1.387517 |
| C28 | H57 | 1.082459 |
| C29 | H58 | 1.081933 |
Solvation input
| CPCM Dielectric | -0.02365436Eh |
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 | -1510.06947568 | Eh |
| Nuclear Repulsion | 2989.64260547 | Eh |
| Electronic Energy | -4499.71208115 | Eh |
| One Electron Energy | -8009.78885529 | Eh |
| Two Electron Energy | 3510.07677414 | Eh |
| Potential Energy | -3013.97561360 | Eh |
| Kinetic Energy | 1503.90613792 | Eh |
| Virial Ratio | 2.00409822 | |
| Dispersion correction | -0.034868738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.86559 | 18.81500 | -1.05059 |
| y | 24.82223 | -24.16596 | 0.65627 |
| z | 3.40322 | -3.60580 | -0.20258 |
| μ [Debye] | 3.19041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06947568 | Eh |
| Final Single Point Energy | -1510.10434441 | |
| CPCM Dielectric | -0.02365436 | Eh |
| Nuclear Repulsion | 2989.64260547 | Eh |
| Dispersion correction | -0.034868738 | Eh |
Report data
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