GENERAL INFO
| Title: | Silafluofen_CONF391_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415663 |
| 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 | 1.884406 |
| Si1 | C9 | 1.884437 |
| Si1 | C7 | 1.876959 |
| Si1 | C5 | 1.895173 |
| F2 | C21 | 1.335176 |
| O3 | C16 | 1.346981 |
| O3 | C22 | 1.412493 |
| O4 | C24 | 1.364675 |
| O4 | C19 | 1.356662 |
| C5 | H30 | 1.096135 |
| C5 | H31 | 1.095842 |
| C5 | C6 | 1.527746 |
| C6 | H32 | 1.093727 |
| C6 | H33 | 1.094811 |
| C6 | C10 | 1.531473 |
| C7 | C12 | 1.390163 |
| C7 | C11 | 1.400220 |
| C8 | H34 | 1.091177 |
| C8 | H35 | 1.090765 |
| C8 | H36 | 1.091363 |
| C9 | H39 | 1.091211 |
| C9 | H38 | 1.091186 |
| C9 | H37 | 1.091272 |
| C10 | H40 | 1.093789 |
| C10 | H41 | 1.093259 |
| C10 | C13 | 1.502492 |
| C11 | H42 | 1.085074 |
| C11 | C14 | 1.379189 |
| C12 | H43 | 1.083794 |
| C12 | C15 | 1.390889 |
| C13 | C17 | 1.391745 |
| C13 | C18 | 1.389326 |
| C14 | C16 | 1.395931 |
| C14 | H44 | 1.082548 |
| C15 | H45 | 1.081473 |
| C15 | C16 | 1.389960 |
| C17 | C19 | 1.387005 |
| C17 | H46 | 1.083841 |
| C18 | C20 | 1.387301 |
| C18 | H47 | 1.082758 |
| C19 | C21 | 1.390555 |
| C20 | H48 | 1.081915 |
| C20 | C21 | 1.377944 |
| C22 | C23 | 1.510576 |
| C22 | H49 | 1.096701 |
| C22 | H50 | 1.096673 |
| C23 | H51 | 1.089815 |
| C23 | H52 | 1.089580 |
| C23 | H53 | 1.089376 |
| C24 | C26 | 1.389942 |
| C24 | C25 | 1.388533 |
| C25 | H54 | 1.082006 |
| C25 | C27 | 1.385411 |
| C26 | C28 | 1.387102 |
| C26 | H55 | 1.082160 |
| C27 | H56 | 1.082046 |
| C27 | C29 | 1.387110 |
| C28 | C29 | 1.386739 |
| C28 | H57 | 1.081377 |
| C29 | H58 | 1.081600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05091731 | Eh |
| Nuclear Repulsion | 2847.33882800 | Eh |
| Electronic Energy | -4357.38974531 | Eh |
| One Electron Energy | -7723.82629191 | Eh |
| Two Electron Energy | 3366.43654661 | Eh |
| Potential Energy | -3013.99622695 | Eh |
| Kinetic Energy | 1503.94530965 | Eh |
| Virial Ratio | 2.00405973 | |
| Dispersion correction | -0.029237783 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.83669 | 17.35920 | -0.47749 |
| y | 29.09321 | -28.09605 | 0.99716 |
| z | 10.51404 | -10.39915 | 0.11490 |
| μ [Debye] | 2.82532 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05091731 | Eh |
| Final Single Point Energy | -1510.08015509 | |
| Nuclear Repulsion | 2847.338828 | Eh |
| Dispersion correction | -0.029237783 | Eh |
Report data
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