GENERAL INFO
| Title: | Silafluofen_CONF41_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415660 |
| 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 | 1.884985 |
| Si1 | C7 | 1.879408 |
| Si1 | C9 | 1.885430 |
| Si1 | C5 | 1.895078 |
| F2 | C21 | 1.334785 |
| O3 | C16 | 1.342450 |
| O3 | C22 | 1.414816 |
| O4 | C24 | 1.367429 |
| O4 | C19 | 1.360630 |
| C5 | H31 | 1.095033 |
| C5 | H30 | 1.095143 |
| C5 | C6 | 1.528419 |
| C6 | H32 | 1.093930 |
| C6 | H33 | 1.093063 |
| C6 | C10 | 1.531500 |
| C7 | C12 | 1.393749 |
| C7 | C11 | 1.399041 |
| C8 | H36 | 1.091213 |
| C8 | H34 | 1.091024 |
| C8 | H35 | 1.091226 |
| C9 | H37 | 1.091352 |
| C9 | H39 | 1.090672 |
| C9 | H38 | 1.091581 |
| C10 | C13 | 1.504415 |
| C10 | H41 | 1.094087 |
| C10 | H40 | 1.092976 |
| C11 | H42 | 1.083864 |
| C11 | C14 | 1.381795 |
| C12 | H43 | 1.084332 |
| C12 | C15 | 1.387860 |
| C13 | C18 | 1.388219 |
| C13 | C17 | 1.393847 |
| C14 | C16 | 1.394925 |
| C14 | H44 | 1.082879 |
| C15 | H45 | 1.081115 |
| C15 | C16 | 1.392346 |
| C17 | H46 | 1.083492 |
| C17 | C19 | 1.382535 |
| C18 | H47 | 1.082499 |
| C18 | C20 | 1.388903 |
| C19 | C21 | 1.391531 |
| C20 | H48 | 1.081812 |
| C20 | C21 | 1.376313 |
| C22 | C23 | 1.509963 |
| C22 | H50 | 1.096312 |
| C22 | H49 | 1.096753 |
| C23 | H51 | 1.089749 |
| C23 | H52 | 1.088638 |
| C23 | H53 | 1.089770 |
| C24 | C26 | 1.388058 |
| C24 | C25 | 1.387851 |
| C25 | H54 | 1.082768 |
| C25 | C27 | 1.386798 |
| C26 | C28 | 1.385458 |
| C26 | H55 | 1.082008 |
| C27 | H56 | 1.081419 |
| C27 | C29 | 1.385868 |
| C28 | C29 | 1.387807 |
| C28 | H57 | 1.082189 |
| C29 | H58 | 1.081708 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04929639 | Eh |
| Nuclear Repulsion | 2995.16858930 | Eh |
| Electronic Energy | -4505.21788569 | Eh |
| One Electron Energy | -8019.82129093 | Eh |
| Two Electron Energy | 3514.60340524 | Eh |
| Potential Energy | -3014.01261768 | Eh |
| Kinetic Energy | 1503.96332128 | Eh |
| Virial Ratio | 2.00404662 | |
| Dispersion correction | -0.035023503 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.54824 | 17.12210 | -0.42614 |
| y | 21.22834 | -21.02910 | 0.19924 |
| z | 0.42854 | -0.65805 | -0.22950 |
| μ [Debye] | 1.33041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04929639 | Eh |
| Final Single Point Energy | -1510.0843199 | |
| Nuclear Repulsion | 2995.1685893 | Eh |
| Dispersion correction | -0.035023503 | Eh |
Report data
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