GENERAL INFO
| Title: | Silafluofen_CONF236_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404603 |
| 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 | 1.884823 |
| Si1 | C8 | 1.883765 |
| Si1 | C9 | 1.881959 |
| Si1 | C5 | 1.888028 |
| F2 | C21 | 1.339177 |
| O3 | C16 | 1.346410 |
| O3 | C22 | 1.420990 |
| O4 | C24 | 1.365538 |
| O4 | C19 | 1.364715 |
| C5 | H31 | 1.095759 |
| C5 | H30 | 1.096243 |
| C5 | C6 | 1.527366 |
| C6 | H33 | 1.093475 |
| C6 | C10 | 1.531392 |
| C6 | H32 | 1.094247 |
| C7 | C11 | 1.395101 |
| C7 | C12 | 1.399141 |
| C8 | H35 | 1.092379 |
| C8 | H36 | 1.092104 |
| C8 | H34 | 1.092758 |
| C9 | H37 | 1.091861 |
| C9 | H39 | 1.092272 |
| C9 | H38 | 1.092639 |
| C10 | H41 | 1.094425 |
| C10 | C13 | 1.505324 |
| C10 | H40 | 1.092845 |
| C11 | H42 | 1.085058 |
| C11 | C14 | 1.389903 |
| C12 | C15 | 1.383433 |
| C12 | H43 | 1.084246 |
| C13 | C18 | 1.391786 |
| C13 | C17 | 1.394106 |
| C14 | H44 | 1.082088 |
| C14 | C16 | 1.393588 |
| C15 | H45 | 1.083631 |
| C15 | C16 | 1.395791 |
| C17 | H46 | 1.084430 |
| C17 | C19 | 1.385351 |
| C18 | C20 | 1.388248 |
| C18 | H47 | 1.082958 |
| C19 | C21 | 1.387004 |
| C20 | H48 | 1.082602 |
| C20 | C21 | 1.377438 |
| C22 | C23 | 1.508287 |
| C22 | H50 | 1.095382 |
| C22 | H49 | 1.094971 |
| C23 | H52 | 1.090626 |
| C23 | H53 | 1.090372 |
| C23 | H51 | 1.090506 |
| C24 | C25 | 1.390352 |
| C24 | C26 | 1.388734 |
| C25 | H54 | 1.083126 |
| C25 | C27 | 1.385490 |
| C26 | C28 | 1.389297 |
| C26 | H55 | 1.082384 |
| C27 | H56 | 1.082767 |
| C27 | C29 | 1.389180 |
| C28 | C29 | 1.386942 |
| C28 | H57 | 1.082489 |
| C29 | H58 | 1.081963 |
Solvation input
| CPCM Dielectric | -0.02292408Eh |
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 | -1510.07074864 | Eh |
| Nuclear Repulsion | 2904.91003515 | Eh |
| Electronic Energy | -4414.98078380 | Eh |
| One Electron Energy | -7839.69233797 | Eh |
| Two Electron Energy | 3424.71155417 | Eh |
| Potential Energy | -3013.97847867 | Eh |
| Kinetic Energy | 1503.90773002 | Eh |
| Virial Ratio | 2.00409800 | |
| Dispersion correction | -0.031419853 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.07631 | 14.77244 | -0.30388 |
| y | 21.67085 | -21.83019 | -0.15934 |
| z | -3.25835 | 2.26959 | -0.98877 |
| μ [Debye] | 2.66027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07074864 | Eh |
| Final Single Point Energy | -1510.1021685 | |
| CPCM Dielectric | -0.02292408 | Eh |
| Nuclear Repulsion | 2904.91003515 | Eh |
| Dispersion correction | -0.031419853 | Eh |
Report data
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