GENERAL INFO
| Title: | Silafluofen_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444615 |
| 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 | 1.883253 |
| Si1 | C9 | 1.881832 |
| Si1 | C7 | 1.880285 |
| Si1 | C5 | 1.895364 |
| F2 | C21 | 1.340624 |
| O3 | C16 | 1.348264 |
| O3 | C22 | 1.422879 |
| O4 | C24 | 1.369645 |
| O4 | C19 | 1.362048 |
| C5 | C6 | 1.533506 |
| C5 | H30 | 1.095854 |
| C5 | H31 | 1.095484 |
| C6 | H33 | 1.095803 |
| C6 | H32 | 1.094334 |
| C6 | C10 | 1.532576 |
| C7 | C12 | 1.393861 |
| C7 | C11 | 1.399799 |
| C8 | H36 | 1.092045 |
| C8 | H34 | 1.092709 |
| C8 | H35 | 1.092166 |
| C9 | H37 | 1.092164 |
| C9 | H38 | 1.092621 |
| C9 | H39 | 1.091920 |
| C10 | H40 | 1.093087 |
| C10 | C13 | 1.500779 |
| C10 | H41 | 1.091525 |
| C11 | C14 | 1.382055 |
| C11 | H42 | 1.084864 |
| C12 | H43 | 1.084530 |
| C12 | C15 | 1.390921 |
| C13 | C18 | 1.391203 |
| C13 | C17 | 1.391872 |
| C14 | H44 | 1.083581 |
| C14 | C16 | 1.396651 |
| C15 | H45 | 1.082781 |
| C15 | C16 | 1.392695 |
| C17 | C19 | 1.386424 |
| C17 | H46 | 1.084185 |
| C18 | C20 | 1.387564 |
| C18 | H47 | 1.082949 |
| C19 | C21 | 1.388473 |
| C20 | C21 | 1.378099 |
| C20 | H48 | 1.082656 |
| C22 | C23 | 1.513129 |
| C22 | H50 | 1.090213 |
| C22 | H49 | 1.094220 |
| C23 | H52 | 1.090936 |
| C23 | H53 | 1.090672 |
| C23 | H51 | 1.090464 |
| C24 | C26 | 1.388124 |
| C24 | C25 | 1.389643 |
| C25 | C27 | 1.387738 |
| C25 | H54 | 1.082598 |
| C26 | H55 | 1.082546 |
| C26 | C28 | 1.387560 |
| C27 | C29 | 1.388422 |
| C27 | H56 | 1.082570 |
| C28 | H57 | 1.082435 |
| C28 | C29 | 1.388065 |
| C29 | H58 | 1.082024 |
Solvation input
| CPCM Dielectric | -0.02200436Eh |
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 | -1510.06641795 | Eh |
| Nuclear Repulsion | 3000.30747407 | Eh |
| Electronic Energy | -4510.37389202 | Eh |
| One Electron Energy | -8030.18153086 | Eh |
| Two Electron Energy | 3519.80763884 | Eh |
| Potential Energy | -3013.97665731 | Eh |
| Kinetic Energy | 1503.91023936 | Eh |
| Virial Ratio | 2.00409345 | |
| Dispersion correction | -0.036124671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.16781 | 18.60765 | -0.56016 |
| y | 21.38283 | -20.83137 | 0.55146 |
| z | -0.22670 | 0.53433 | 0.30764 |
| μ [Debye] | 2.14556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06641795 | Eh |
| Final Single Point Energy | -1510.10254262 | |
| CPCM Dielectric | -0.02200436 | Eh |
| Nuclear Repulsion | 3000.30747407 | Eh |
| Dispersion correction | -0.036124671 | Eh |
Report data
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