GENERAL INFO
| Title: | Silafluofen_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404642 |
| 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 | C7 | 1.881734 |
| Si1 | C9 | 1.882170 |
| Si1 | C8 | 1.881215 |
| Si1 | C5 | 1.889973 |
| F2 | C21 | 1.341465 |
| O3 | C16 | 1.346621 |
| O3 | C22 | 1.421365 |
| O4 | C24 | 1.367302 |
| O4 | C19 | 1.362758 |
| C5 | H30 | 1.094654 |
| C5 | C6 | 1.531553 |
| C5 | H31 | 1.096439 |
| C6 | C10 | 1.533371 |
| C6 | H32 | 1.092865 |
| C6 | H33 | 1.095075 |
| C7 | C11 | 1.391982 |
| C7 | C12 | 1.401563 |
| C8 | H36 | 1.091708 |
| C8 | H34 | 1.092131 |
| C8 | H35 | 1.092712 |
| C9 | H39 | 1.092506 |
| C9 | H38 | 1.092043 |
| C9 | H37 | 1.092483 |
| C10 | H40 | 1.093627 |
| C10 | H41 | 1.092845 |
| C10 | C13 | 1.504070 |
| C11 | H42 | 1.084290 |
| C11 | C14 | 1.391685 |
| C12 | H43 | 1.085272 |
| C12 | C15 | 1.381311 |
| C13 | C17 | 1.394746 |
| C13 | C18 | 1.390232 |
| C14 | H44 | 1.081764 |
| C14 | C16 | 1.391603 |
| C15 | H45 | 1.083410 |
| C15 | C16 | 1.397169 |
| C17 | C19 | 1.383527 |
| C17 | H46 | 1.084345 |
| C18 | C20 | 1.389857 |
| C18 | H47 | 1.082901 |
| C19 | C21 | 1.390340 |
| C20 | H48 | 1.082613 |
| C20 | C21 | 1.376093 |
| C22 | C23 | 1.508075 |
| C22 | H50 | 1.095361 |
| C22 | H49 | 1.095322 |
| C23 | H52 | 1.090653 |
| C23 | H51 | 1.090298 |
| C23 | H53 | 1.090492 |
| C24 | C26 | 1.388055 |
| C24 | C25 | 1.388814 |
| C25 | C27 | 1.385872 |
| C25 | H54 | 1.083073 |
| C26 | C28 | 1.388668 |
| C26 | H55 | 1.083299 |
| C27 | H56 | 1.082599 |
| C27 | C29 | 1.388936 |
| C28 | H57 | 1.082509 |
| C28 | C29 | 1.387571 |
| C29 | H58 | 1.082041 |
Solvation input
| CPCM Dielectric | -0.02370124Eh |
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 | -1510.07044739 | Eh |
| Nuclear Repulsion | 2965.98586721 | Eh |
| Electronic Energy | -4476.05631460 | Eh |
| One Electron Energy | -7963.38418200 | Eh |
| Two Electron Energy | 3487.32786740 | Eh |
| Potential Energy | -3013.98492521 | Eh |
| Kinetic Energy | 1503.91447782 | Eh |
| Virial Ratio | 2.00409330 | |
| Dispersion correction | -0.033016154 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.72528 | 16.30984 | -0.41544 |
| y | 6.98171 | -7.62599 | -0.64428 |
| z | 18.85927 | -17.85230 | 1.00698 |
| μ [Debye] | 3.21685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07044739 | Eh |
| Final Single Point Energy | -1510.10346354 | |
| CPCM Dielectric | -0.02370124 | Eh |
| Nuclear Repulsion | 2965.98586721 | Eh |
| Dispersion correction | -0.033016154 | Eh |
Report data
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