GENERAL INFO
| Title: | Silafluofen_CONF487_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404520 |
| 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 | 1.885836 |
| Si1 | C5 | 1.894452 |
| Si1 | C9 | 1.882049 |
| Si1 | C7 | 1.882656 |
| F2 | C21 | 1.341263 |
| O3 | C22 | 1.421078 |
| O3 | C16 | 1.346339 |
| O4 | C24 | 1.368248 |
| O4 | C19 | 1.362427 |
| C5 | C6 | 1.530535 |
| C5 | H30 | 1.095533 |
| C5 | H31 | 1.095793 |
| C6 | H32 | 1.093436 |
| C6 | C10 | 1.526613 |
| C6 | H33 | 1.094714 |
| C7 | C11 | 1.392154 |
| C7 | C12 | 1.401432 |
| C8 | H36 | 1.092124 |
| C8 | H35 | 1.092523 |
| C8 | H34 | 1.092531 |
| C9 | H39 | 1.092273 |
| C9 | H37 | 1.091878 |
| C9 | H38 | 1.092515 |
| C10 | H40 | 1.095345 |
| C10 | H41 | 1.093656 |
| C10 | C13 | 1.507283 |
| C11 | C14 | 1.392004 |
| C11 | H42 | 1.084341 |
| C12 | C15 | 1.381289 |
| C12 | H43 | 1.085176 |
| C13 | C18 | 1.393344 |
| C13 | C17 | 1.391615 |
| C14 | H44 | 1.081841 |
| C14 | C16 | 1.391719 |
| C15 | H45 | 1.083572 |
| C15 | C16 | 1.397533 |
| C17 | C19 | 1.388150 |
| C17 | H46 | 1.083426 |
| C18 | C20 | 1.386133 |
| C18 | H47 | 1.082737 |
| C19 | C21 | 1.386498 |
| C20 | C21 | 1.378323 |
| C20 | H48 | 1.082714 |
| C22 | H49 | 1.095334 |
| C22 | H50 | 1.095440 |
| C22 | C23 | 1.508319 |
| C23 | H53 | 1.090180 |
| C23 | H52 | 1.090614 |
| C23 | H51 | 1.090498 |
| C24 | C25 | 1.388365 |
| C24 | C26 | 1.389699 |
| C25 | H54 | 1.082888 |
| C25 | C27 | 1.387045 |
| C26 | H55 | 1.082643 |
| C26 | C28 | 1.387781 |
| C27 | C29 | 1.388093 |
| C27 | H56 | 1.082452 |
| C28 | H57 | 1.082444 |
| C28 | C29 | 1.388149 |
| C29 | H58 | 1.082024 |
Solvation input
| CPCM Dielectric | -0.02448995Eh |
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 | -1510.06887514 | Eh |
| Nuclear Repulsion | 2909.81616403 | Eh |
| Electronic Energy | -4419.88503918 | Eh |
| One Electron Energy | -7850.35880598 | Eh |
| Two Electron Energy | 3430.47376681 | Eh |
| Potential Energy | -3013.96630864 | Eh |
| Kinetic Energy | 1503.89743350 | Eh |
| Virial Ratio | 2.00410363 | |
| Dispersion correction | -0.032018746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.86945 | 24.02689 | -0.84256 |
| y | 15.24182 | -13.70355 | 1.53826 |
| z | 4.02418 | -4.64604 | -0.62185 |
| μ [Debye] | 4.72997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06887514 | Eh |
| Final Single Point Energy | -1510.10089389 | |
| CPCM Dielectric | -0.02448995 | Eh |
| Nuclear Repulsion | 2909.81616403 | Eh |
| Dispersion correction | -0.032018746 | Eh |
Report data
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