GENERAL INFO
| Title: | Silafluofen_CONF229_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415565 |
| 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 | 1.881625 |
| Si1 | C8 | 1.881266 |
| Si1 | C9 | 1.881666 |
| Si1 | C5 | 1.891154 |
| F2 | C21 | 1.340577 |
| O3 | C22 | 1.422770 |
| O3 | C16 | 1.347159 |
| O4 | C19 | 1.364141 |
| O4 | C24 | 1.366568 |
| C5 | H31 | 1.095045 |
| C5 | H30 | 1.096033 |
| C5 | C6 | 1.530981 |
| C6 | C10 | 1.525929 |
| C6 | H33 | 1.092750 |
| C6 | H32 | 1.094536 |
| C7 | C12 | 1.400291 |
| C7 | C11 | 1.393922 |
| C8 | H34 | 1.092163 |
| C8 | H35 | 1.091976 |
| C8 | H36 | 1.092395 |
| C9 | H39 | 1.091983 |
| C9 | H38 | 1.092135 |
| C9 | H37 | 1.092564 |
| C10 | C13 | 1.509222 |
| C10 | H41 | 1.095375 |
| C10 | H40 | 1.093512 |
| C11 | H42 | 1.084539 |
| C11 | C14 | 1.390647 |
| C12 | H43 | 1.084756 |
| C12 | C15 | 1.382326 |
| C13 | C18 | 1.392971 |
| C13 | C17 | 1.393845 |
| C14 | C16 | 1.392819 |
| C14 | H44 | 1.081700 |
| C15 | C16 | 1.396809 |
| C15 | H45 | 1.083562 |
| C17 | H46 | 1.083714 |
| C17 | C19 | 1.385173 |
| C18 | C20 | 1.387520 |
| C18 | H47 | 1.083162 |
| C19 | C21 | 1.387232 |
| C20 | H48 | 1.082615 |
| C20 | C21 | 1.377345 |
| C22 | H49 | 1.090312 |
| C22 | C23 | 1.513709 |
| C22 | H50 | 1.094325 |
| C23 | H51 | 1.091139 |
| C23 | H52 | 1.089626 |
| C23 | H53 | 1.090225 |
| C24 | C25 | 1.389514 |
| C24 | C26 | 1.388260 |
| C25 | H54 | 1.082864 |
| C25 | C27 | 1.385721 |
| C26 | C28 | 1.388929 |
| C26 | H55 | 1.082863 |
| C27 | C29 | 1.389420 |
| C27 | H56 | 1.082446 |
| C28 | C29 | 1.387143 |
| C28 | H57 | 1.082501 |
| C29 | H58 | 1.081989 |
Solvation input
| CPCM Dielectric | -0.02367745Eh |
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 | -1510.06799267 | Eh |
| Nuclear Repulsion | 2999.82145816 | Eh |
| Electronic Energy | -4509.88945083 | Eh |
| One Electron Energy | -8030.87459906 | Eh |
| Two Electron Energy | 3520.98514823 | Eh |
| Potential Energy | -3013.98304780 | Eh |
| Kinetic Energy | 1503.91505513 | Eh |
| Virial Ratio | 2.00409128 | |
| Dispersion correction | -0.034879807 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.01866 | 19.41780 | -0.60085 |
| y | 17.40909 | -17.29315 | 0.11593 |
| z | -9.33284 | 7.77692 | -1.55592 |
| μ [Debye] | 4.24972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06799267 | Eh |
| Final Single Point Energy | -1510.10287248 | |
| CPCM Dielectric | -0.02367745 | Eh |
| Nuclear Repulsion | 2999.82145816 | Eh |
| Dispersion correction | -0.034879807 | Eh |
Report data
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