GENERAL INFO
| Title: | Silafluofen_CONF601_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444596 |
| 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 | 1.882162 |
| Si1 | C8 | 1.881540 |
| Si1 | C9 | 1.881866 |
| Si1 | C5 | 1.896748 |
| F2 | C21 | 1.340036 |
| O3 | C22 | 1.422935 |
| O3 | C16 | 1.347267 |
| O4 | C24 | 1.367812 |
| O4 | C19 | 1.365247 |
| C5 | C6 | 1.526088 |
| C5 | H30 | 1.095728 |
| C5 | H31 | 1.096370 |
| C6 | H32 | 1.094963 |
| C6 | H33 | 1.093159 |
| C6 | C10 | 1.531605 |
| C7 | C12 | 1.397782 |
| C7 | C11 | 1.395525 |
| C8 | H36 | 1.091932 |
| C8 | H34 | 1.092005 |
| C8 | H35 | 1.092581 |
| C9 | H38 | 1.092419 |
| C9 | H37 | 1.091975 |
| C9 | H39 | 1.092576 |
| C10 | C13 | 1.502659 |
| C10 | H41 | 1.093859 |
| C10 | H40 | 1.092484 |
| C11 | C14 | 1.388732 |
| C11 | H42 | 1.085266 |
| C12 | C15 | 1.384181 |
| C12 | H43 | 1.084197 |
| C13 | C17 | 1.394937 |
| C13 | C18 | 1.389769 |
| C14 | H44 | 1.081818 |
| C14 | C16 | 1.394419 |
| C15 | C16 | 1.395296 |
| C15 | H45 | 1.083638 |
| C17 | H46 | 1.084387 |
| C17 | C19 | 1.381378 |
| C18 | H47 | 1.082968 |
| C18 | C20 | 1.390481 |
| C19 | C21 | 1.389249 |
| C20 | C21 | 1.376262 |
| C20 | H48 | 1.082587 |
| C22 | H49 | 1.090248 |
| C22 | C23 | 1.514188 |
| C22 | H50 | 1.094116 |
| C23 | H53 | 1.090991 |
| C23 | H51 | 1.090372 |
| C23 | H52 | 1.090397 |
| C24 | C26 | 1.390088 |
| C24 | C25 | 1.388731 |
| C25 | C27 | 1.389526 |
| C25 | H54 | 1.082806 |
| C26 | C28 | 1.385497 |
| C26 | H55 | 1.083027 |
| C27 | C29 | 1.386882 |
| C27 | H56 | 1.082506 |
| C28 | C29 | 1.389440 |
| C28 | H57 | 1.082513 |
| C29 | H58 | 1.081938 |
Solvation input
| CPCM Dielectric | -0.02340726Eh |
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 | -1510.06929717 | Eh |
| Nuclear Repulsion | 2892.08016346 | Eh |
| Electronic Energy | -4402.14946063 | Eh |
| One Electron Energy | -7814.59150716 | Eh |
| Two Electron Energy | 3412.44204654 | Eh |
| Potential Energy | -3013.98050168 | Eh |
| Kinetic Energy | 1503.91120451 | Eh |
| Virial Ratio | 2.00409472 | |
| Dispersion correction | -0.030650946 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.11754 | 21.34193 | -0.77560 |
| y | 22.21393 | -21.83128 | 0.38265 |
| z | 0.77783 | -1.11125 | -0.33341 |
| μ [Debye] | 2.35600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06929717 | Eh |
| Final Single Point Energy | -1510.09994811 | |
| CPCM Dielectric | -0.02340726 | Eh |
| Nuclear Repulsion | 2892.08016346 | Eh |
| Dispersion correction | -0.030650946 | Eh |
Report data
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