GENERAL INFO
| Title: | Silafluofen_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404621 |
| 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 | 1.883190 |
| Si1 | C8 | 1.882645 |
| Si1 | C9 | 1.881278 |
| Si1 | C5 | 1.887044 |
| F2 | C21 | 1.340893 |
| O3 | C16 | 1.346176 |
| O3 | C22 | 1.422156 |
| O4 | C24 | 1.365010 |
| O4 | C19 | 1.364225 |
| C5 | H31 | 1.094092 |
| C5 | H30 | 1.095926 |
| C5 | C6 | 1.535951 |
| C6 | H32 | 1.095868 |
| C6 | H33 | 1.092330 |
| C6 | C10 | 1.533191 |
| C7 | C11 | 1.394526 |
| C7 | C12 | 1.399715 |
| C8 | H36 | 1.092286 |
| C8 | H34 | 1.091963 |
| C8 | H35 | 1.092626 |
| C9 | H37 | 1.092076 |
| C9 | H39 | 1.092103 |
| C9 | H38 | 1.092667 |
| C10 | H41 | 1.093346 |
| C10 | H40 | 1.092847 |
| C10 | C13 | 1.503764 |
| C11 | C14 | 1.389816 |
| C11 | H42 | 1.084954 |
| C12 | C15 | 1.383678 |
| C12 | H43 | 1.084270 |
| C13 | C17 | 1.395162 |
| C13 | C18 | 1.390507 |
| C14 | H44 | 1.081607 |
| C14 | C16 | 1.393156 |
| C15 | H45 | 1.083636 |
| C15 | C16 | 1.395479 |
| C17 | H46 | 1.084359 |
| C17 | C19 | 1.382209 |
| C18 | H47 | 1.082953 |
| C18 | C20 | 1.390600 |
| C19 | C21 | 1.389314 |
| C20 | C21 | 1.375592 |
| C20 | H48 | 1.082662 |
| C22 | C23 | 1.508308 |
| C22 | H49 | 1.094768 |
| C22 | H50 | 1.095254 |
| C23 | H51 | 1.090546 |
| C23 | H52 | 1.090168 |
| C23 | H53 | 1.090526 |
| C24 | C25 | 1.390477 |
| C24 | C26 | 1.389137 |
| C25 | H54 | 1.083273 |
| C25 | C27 | 1.385752 |
| C26 | C28 | 1.389935 |
| C26 | H55 | 1.082846 |
| C27 | C29 | 1.389698 |
| C27 | H56 | 1.082660 |
| C28 | H57 | 1.082842 |
| C28 | C29 | 1.386859 |
| C29 | H58 | 1.082250 |
Solvation input
| CPCM Dielectric | -0.02346305Eh |
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 | -1510.07022473 | Eh |
| Nuclear Repulsion | 3031.57408803 | Eh |
| Electronic Energy | -4541.64431276 | Eh |
| One Electron Energy | -8094.54294952 | Eh |
| Two Electron Energy | 3552.89863675 | Eh |
| Potential Energy | -3013.97151221 | Eh |
| Kinetic Energy | 1503.90128747 | Eh |
| Virial Ratio | 2.00410196 | |
| Dispersion correction | -0.035689747 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.88319 | 18.37439 | -0.50880 |
| y | 7.98299 | -8.93150 | -0.94851 |
| z | 1.67025 | -1.60325 | 0.06700 |
| μ [Debye] | 2.74119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07022473 | Eh |
| Final Single Point Energy | -1510.10591448 | |
| CPCM Dielectric | -0.02346305 | Eh |
| Nuclear Repulsion | 3031.57408803 | Eh |
| Dispersion correction | -0.035689747 | Eh |
Report data
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