GENERAL INFO
| Title: | Silafluofen_CONF115_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408891 |
| 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 | 1.879667 |
| Si1 | C9 | 1.885848 |
| Si1 | C8 | 1.885370 |
| Si1 | C5 | 1.909705 |
| F2 | C21 | 1.334838 |
| O3 | C22 | 1.416067 |
| O3 | C16 | 1.341085 |
| O4 | C24 | 1.359294 |
| O4 | C19 | 1.362937 |
| C5 | H31 | 1.095872 |
| C5 | C6 | 1.528927 |
| C5 | H30 | 1.094418 |
| C6 | H33 | 1.092771 |
| C6 | H32 | 1.094058 |
| C6 | C10 | 1.529592 |
| C7 | C11 | 1.400170 |
| C7 | C12 | 1.392274 |
| C8 | H36 | 1.091476 |
| C8 | H34 | 1.090554 |
| C8 | H35 | 1.091609 |
| C9 | H37 | 1.091545 |
| C9 | H39 | 1.091099 |
| C9 | H38 | 1.091441 |
| C10 | H41 | 1.093726 |
| C10 | C13 | 1.502629 |
| C10 | H40 | 1.093354 |
| C11 | H42 | 1.085036 |
| C11 | C14 | 1.380517 |
| C12 | H43 | 1.084184 |
| C12 | C15 | 1.389761 |
| C13 | C18 | 1.388098 |
| C13 | C17 | 1.394248 |
| C14 | C16 | 1.397962 |
| C14 | H44 | 1.082426 |
| C15 | H45 | 1.081261 |
| C15 | C16 | 1.392689 |
| C17 | H46 | 1.083970 |
| C17 | C19 | 1.381020 |
| C18 | C20 | 1.389923 |
| C18 | H47 | 1.082845 |
| C19 | C21 | 1.389931 |
| C20 | H48 | 1.081845 |
| C20 | C21 | 1.377170 |
| C22 | H50 | 1.089010 |
| C22 | H49 | 1.094477 |
| C22 | C23 | 1.516914 |
| C23 | H53 | 1.090595 |
| C23 | H51 | 1.089848 |
| C23 | H52 | 1.089702 |
| C24 | C26 | 1.390557 |
| C24 | C25 | 1.388723 |
| C25 | C27 | 1.388842 |
| C25 | H54 | 1.082101 |
| C26 | H55 | 1.081869 |
| C26 | C28 | 1.383203 |
| C27 | C29 | 1.385185 |
| C27 | H56 | 1.082270 |
| C28 | H57 | 1.082316 |
| C28 | C29 | 1.389309 |
| C29 | H58 | 1.081458 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04732818 | Eh |
| Nuclear Repulsion | 2983.20152707 | Eh |
| Electronic Energy | -4493.24885524 | Eh |
| One Electron Energy | -7995.78295817 | Eh |
| Two Electron Energy | 3502.53410293 | Eh |
| Potential Energy | -3014.00145491 | Eh |
| Kinetic Energy | 1503.95412673 | Eh |
| Virial Ratio | 2.00405145 | |
| Dispersion correction | -0.034765910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.81841 | 21.45513 | -0.36329 |
| y | 25.41934 | -24.85638 | 0.56296 |
| z | 0.70121 | -1.28268 | -0.58148 |
| μ [Debye] | 2.25493 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04732818 | Eh |
| Final Single Point Energy | -1510.08209409 | |
| Nuclear Repulsion | 2983.20152707 | Eh |
| Dispersion correction | -0.034765910 | Eh |
Report data
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