GENERAL INFO
| Title: | Silafluofen_CONF69_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444782 |
| 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 | C5 | 1.899359 |
| Si1 | C9 | 1.885498 |
| Si1 | C8 | 1.886884 |
| Si1 | C7 | 1.877765 |
| F2 | C21 | 1.333978 |
| O3 | C16 | 1.345896 |
| O3 | C22 | 1.412806 |
| O4 | C19 | 1.363189 |
| O4 | C24 | 1.361965 |
| C5 | H31 | 1.095234 |
| C5 | C6 | 1.530880 |
| C5 | H30 | 1.096211 |
| C6 | H33 | 1.094190 |
| C6 | H32 | 1.094764 |
| C6 | C10 | 1.534692 |
| C7 | C12 | 1.393025 |
| C7 | C11 | 1.399844 |
| C8 | H36 | 1.090810 |
| C8 | H34 | 1.091435 |
| C8 | H35 | 1.091457 |
| C9 | H39 | 1.090648 |
| C9 | H37 | 1.091727 |
| C9 | H38 | 1.091376 |
| C10 | H40 | 1.091547 |
| C10 | H41 | 1.093101 |
| C10 | C13 | 1.502838 |
| C11 | C14 | 1.381566 |
| C11 | H42 | 1.084596 |
| C12 | H43 | 1.084538 |
| C12 | C15 | 1.388222 |
| C13 | C18 | 1.392588 |
| C13 | C17 | 1.388966 |
| C14 | C16 | 1.394487 |
| C14 | H44 | 1.081893 |
| C15 | H45 | 1.081718 |
| C15 | C16 | 1.392577 |
| C17 | H46 | 1.083647 |
| C17 | C19 | 1.386183 |
| C18 | H47 | 1.083250 |
| C18 | C20 | 1.385923 |
| C19 | C21 | 1.385164 |
| C20 | H48 | 1.081904 |
| C20 | C21 | 1.381364 |
| C22 | H50 | 1.090227 |
| C22 | H49 | 1.095773 |
| C22 | C23 | 1.517905 |
| C23 | H52 | 1.090452 |
| C23 | H51 | 1.089509 |
| C23 | H53 | 1.089675 |
| C24 | C25 | 1.390256 |
| C24 | C26 | 1.388991 |
| C25 | H54 | 1.082066 |
| C25 | C27 | 1.387493 |
| C26 | C28 | 1.384741 |
| C26 | H55 | 1.082151 |
| C27 | H56 | 1.082386 |
| C27 | C29 | 1.386459 |
| C28 | H57 | 1.082129 |
| C28 | C29 | 1.388291 |
| C29 | H58 | 1.081351 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04619759 | Eh |
| Nuclear Repulsion | 3028.44112609 | Eh |
| Electronic Energy | -4538.48732367 | Eh |
| One Electron Energy | -8086.21591787 | Eh |
| Two Electron Energy | 3547.72859420 | Eh |
| Potential Energy | -3014.00453505 | Eh |
| Kinetic Energy | 1503.95833747 | Eh |
| Virial Ratio | 2.00404789 | |
| Dispersion correction | -0.036176581 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.34647 | 20.55859 | -0.78788 |
| y | 20.77723 | -20.32916 | 0.44807 |
| z | 7.42567 | -6.75702 | 0.66865 |
| μ [Debye] | 2.86291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04619759 | Eh |
| Final Single Point Energy | -1510.08237417 | |
| Nuclear Repulsion | 3028.44112609 | Eh |
| Dispersion correction | -0.036176581 | Eh |
Report data
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