GENERAL INFO
| Title: | Silafluofen_CONF203_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415577 |
| 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 | 1.880849 |
| Si1 | C9 | 1.882915 |
| Si1 | C8 | 1.883120 |
| Si1 | C5 | 1.895230 |
| F2 | C21 | 1.341471 |
| O3 | C22 | 1.422022 |
| O3 | C16 | 1.346857 |
| O4 | C19 | 1.362023 |
| O4 | C24 | 1.370031 |
| C5 | C6 | 1.533537 |
| C5 | H31 | 1.095847 |
| C5 | H30 | 1.095755 |
| C6 | H32 | 1.095447 |
| C6 | H33 | 1.094265 |
| C6 | C10 | 1.531018 |
| C7 | C12 | 1.394603 |
| C7 | C11 | 1.398845 |
| C8 | H35 | 1.092187 |
| C8 | H34 | 1.092548 |
| C8 | H36 | 1.092061 |
| C9 | H37 | 1.091975 |
| C9 | H38 | 1.092626 |
| C9 | H39 | 1.092053 |
| C10 | H41 | 1.093207 |
| C10 | H40 | 1.091877 |
| C10 | C13 | 1.502423 |
| C11 | H42 | 1.084278 |
| C11 | C14 | 1.383820 |
| C12 | H43 | 1.084883 |
| C12 | C15 | 1.389141 |
| C13 | C17 | 1.392000 |
| C13 | C18 | 1.391748 |
| C14 | C16 | 1.396070 |
| C14 | H44 | 1.084005 |
| C15 | C16 | 1.393975 |
| C15 | H45 | 1.081824 |
| C17 | C19 | 1.386126 |
| C17 | H46 | 1.084598 |
| C18 | H47 | 1.083052 |
| C18 | C20 | 1.388515 |
| C19 | C21 | 1.387555 |
| C20 | H48 | 1.082639 |
| C20 | C21 | 1.378230 |
| C22 | C23 | 1.513713 |
| C22 | H49 | 1.094125 |
| C22 | H50 | 1.090315 |
| C23 | H51 | 1.090897 |
| C23 | H53 | 1.090776 |
| C23 | H52 | 1.090347 |
| C24 | C26 | 1.386994 |
| C24 | C25 | 1.389701 |
| C25 | C27 | 1.386748 |
| C25 | H54 | 1.082861 |
| C26 | C28 | 1.388126 |
| C26 | H55 | 1.082896 |
| C27 | H56 | 1.082299 |
| C27 | C29 | 1.388747 |
| C28 | H57 | 1.082448 |
| C28 | C29 | 1.387645 |
| C29 | H58 | 1.081966 |
Solvation input
| CPCM Dielectric | -0.02352818Eh |
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 | -1510.06726970 | Eh |
| Nuclear Repulsion | 2947.61537802 | Eh |
| Electronic Energy | -4457.68264772 | Eh |
| One Electron Energy | -7925.63776225 | Eh |
| Two Electron Energy | 3467.95511453 | Eh |
| Potential Energy | -3013.97461937 | Eh |
| Kinetic Energy | 1503.90734967 | Eh |
| Virial Ratio | 2.00409594 | |
| Dispersion correction | -0.033369177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.88051 | 19.27856 | -0.60195 |
| y | 26.59708 | -25.34004 | 1.25704 |
| z | 12.56794 | -10.98462 | 1.58332 |
| μ [Debye] | 5.36156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0672697 | Eh |
| Final Single Point Energy | -1510.10063888 | |
| CPCM Dielectric | -0.02352818 | Eh |
| Nuclear Repulsion | 2947.61537802 | Eh |
| Dispersion correction | -0.033369177 | Eh |
Report data
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