GENERAL INFO
| Title: | Silafluofen_CONF97_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444766 |
| 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 | 1.886505 |
| Si1 | C7 | 1.876638 |
| Si1 | C9 | 1.885475 |
| Si1 | C5 | 1.898975 |
| F2 | C21 | 1.334289 |
| O3 | C22 | 1.414405 |
| O3 | C16 | 1.343732 |
| O4 | C24 | 1.360581 |
| O4 | C19 | 1.362822 |
| C5 | H31 | 1.095437 |
| C5 | H30 | 1.095398 |
| C5 | C6 | 1.529186 |
| C6 | C10 | 1.530682 |
| C6 | H33 | 1.093861 |
| C6 | H32 | 1.094573 |
| C7 | C12 | 1.400260 |
| C7 | C11 | 1.390849 |
| C8 | H34 | 1.091806 |
| C8 | H35 | 1.091485 |
| C8 | H36 | 1.091790 |
| C9 | H38 | 1.091521 |
| C9 | H37 | 1.090697 |
| C9 | H39 | 1.091494 |
| C10 | H40 | 1.092712 |
| C10 | C13 | 1.505542 |
| C10 | H41 | 1.094263 |
| C11 | H42 | 1.084237 |
| C11 | C14 | 1.390752 |
| C12 | C15 | 1.379230 |
| C12 | H43 | 1.084764 |
| C13 | C18 | 1.392224 |
| C13 | C17 | 1.390853 |
| C14 | H44 | 1.081364 |
| C14 | C16 | 1.392606 |
| C15 | C16 | 1.396876 |
| C15 | H45 | 1.081925 |
| C17 | H46 | 1.082506 |
| C17 | C19 | 1.384974 |
| C18 | H47 | 1.083185 |
| C18 | C20 | 1.386320 |
| C19 | C21 | 1.386556 |
| C20 | H48 | 1.081938 |
| C20 | C21 | 1.379831 |
| C22 | H50 | 1.090388 |
| C22 | C23 | 1.517464 |
| C22 | H49 | 1.096254 |
| C23 | H52 | 1.088764 |
| C23 | H51 | 1.089625 |
| C23 | H53 | 1.091053 |
| C24 | C25 | 1.390573 |
| C24 | C26 | 1.388438 |
| C25 | C27 | 1.383529 |
| C25 | H54 | 1.081736 |
| C26 | C28 | 1.388480 |
| C26 | H55 | 1.081961 |
| C27 | H56 | 1.082227 |
| C27 | C29 | 1.389432 |
| C28 | C29 | 1.384996 |
| C28 | H57 | 1.082185 |
| C29 | H58 | 1.081404 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04709802 | Eh |
| Nuclear Repulsion | 3024.52777276 | Eh |
| Electronic Energy | -4534.57487078 | Eh |
| One Electron Energy | -8078.67962316 | Eh |
| Two Electron Energy | 3544.10475238 | Eh |
| Potential Energy | -3014.00596225 | Eh |
| Kinetic Energy | 1503.95886423 | Eh |
| Virial Ratio | 2.00404814 | |
| Dispersion correction | -0.036193009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.81519 | 17.67382 | -0.14137 |
| y | 12.60965 | -12.60838 | 0.00127 |
| z | 19.11800 | -18.10831 | 1.00969 |
| μ [Debye] | 2.59146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04709802 | Eh |
| Final Single Point Energy | -1510.08329103 | |
| Nuclear Repulsion | 3024.52777276 | Eh |
| Dispersion correction | -0.036193009 | Eh |
Report data
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