GENERAL INFO
| Title: | Silafluofen_CONF566_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444792 |
| 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 | C8 | 1.885620 |
| Si1 | C9 | 1.885841 |
| Si1 | C7 | 1.874637 |
| Si1 | C5 | 1.893087 |
| F2 | C21 | 1.333674 |
| O3 | C22 | 1.410272 |
| O3 | C16 | 1.345926 |
| O4 | C24 | 1.362460 |
| O4 | C19 | 1.363304 |
| C5 | H31 | 1.096084 |
| C5 | H30 | 1.095521 |
| C5 | C6 | 1.526484 |
| C6 | H32 | 1.093545 |
| C6 | C10 | 1.531240 |
| C6 | H33 | 1.093817 |
| C7 | C12 | 1.390393 |
| C7 | C11 | 1.400483 |
| C8 | H35 | 1.090834 |
| C8 | H34 | 1.091529 |
| C8 | H36 | 1.091400 |
| C9 | H38 | 1.090954 |
| C9 | H37 | 1.091092 |
| C9 | H39 | 1.091077 |
| C10 | H40 | 1.093177 |
| C10 | H41 | 1.094708 |
| C10 | C13 | 1.506771 |
| C11 | C14 | 1.379508 |
| C11 | H42 | 1.084217 |
| C12 | C15 | 1.390567 |
| C12 | H43 | 1.083991 |
| C13 | C17 | 1.391780 |
| C13 | C18 | 1.390934 |
| C14 | H44 | 1.082503 |
| C14 | C16 | 1.396137 |
| C15 | C16 | 1.391098 |
| C15 | H45 | 1.081479 |
| C17 | H46 | 1.084235 |
| C17 | C19 | 1.384819 |
| C18 | C20 | 1.387115 |
| C18 | H47 | 1.082749 |
| C19 | C21 | 1.386809 |
| C20 | H48 | 1.081876 |
| C20 | C21 | 1.379208 |
| C22 | C23 | 1.510749 |
| C22 | H50 | 1.096987 |
| C22 | H49 | 1.097058 |
| C23 | H52 | 1.089418 |
| C23 | H51 | 1.089766 |
| C23 | H53 | 1.089353 |
| C24 | C26 | 1.389995 |
| C24 | C25 | 1.389611 |
| C25 | C27 | 1.388380 |
| C25 | H54 | 1.082124 |
| C26 | H55 | 1.082049 |
| C26 | C28 | 1.384397 |
| C27 | C29 | 1.385278 |
| C27 | H56 | 1.082324 |
| C28 | H57 | 1.082140 |
| C28 | C29 | 1.388562 |
| C29 | H58 | 1.081122 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04957272 | Eh |
| Nuclear Repulsion | 2915.33637155 | Eh |
| Electronic Energy | -4425.38594427 | Eh |
| One Electron Energy | -7860.04697181 | Eh |
| Two Electron Energy | 3434.66102753 | Eh |
| Potential Energy | -3014.01002400 | Eh |
| Kinetic Energy | 1503.96045128 | Eh |
| Virial Ratio | 2.00404872 | |
| Dispersion correction | -0.032129326 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.98351 | 14.31844 | -0.66507 |
| y | 33.11758 | -32.07361 | 1.04398 |
| z | 1.43553 | -1.67572 | -0.24019 |
| μ [Debye] | 3.20498 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04957272 | Eh |
| Final Single Point Energy | -1510.08170205 | |
| Nuclear Repulsion | 2915.33637155 | Eh |
| Dispersion correction | -0.032129326 | Eh |
Report data
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