GENERAL INFO
| Title: | Silafluofen_CONF95_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408803 |
| 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 | C9 | 1.885687 |
| Si1 | C8 | 1.883982 |
| Si1 | C7 | 1.877279 |
| Si1 | C5 | 1.891449 |
| F2 | C21 | 1.337420 |
| O3 | C16 | 1.345589 |
| O3 | C22 | 1.414047 |
| O4 | C19 | 1.363138 |
| O4 | C24 | 1.362429 |
| C5 | H30 | 1.093664 |
| C5 | H31 | 1.095867 |
| C5 | C6 | 1.535435 |
| C6 | C10 | 1.534141 |
| C6 | H33 | 1.094939 |
| C6 | H32 | 1.092478 |
| C7 | C11 | 1.391801 |
| C7 | C12 | 1.398867 |
| C8 | H35 | 1.090763 |
| C8 | H36 | 1.091294 |
| C8 | H34 | 1.091504 |
| C9 | H37 | 1.090554 |
| C9 | H38 | 1.091754 |
| C9 | H39 | 1.091202 |
| C10 | H40 | 1.093394 |
| C10 | C13 | 1.503985 |
| C10 | H41 | 1.092795 |
| C11 | C14 | 1.387870 |
| C11 | H42 | 1.084545 |
| C12 | H43 | 1.084358 |
| C12 | C15 | 1.381221 |
| C13 | C18 | 1.393671 |
| C13 | C17 | 1.387556 |
| C14 | C16 | 1.391365 |
| C14 | H44 | 1.081304 |
| C15 | C16 | 1.394691 |
| C15 | H45 | 1.082760 |
| C17 | H46 | 1.083991 |
| C17 | C19 | 1.388841 |
| C18 | H47 | 1.082607 |
| C18 | C20 | 1.382856 |
| C19 | C21 | 1.383616 |
| C20 | C21 | 1.381314 |
| C20 | H48 | 1.081875 |
| C22 | H50 | 1.096446 |
| C22 | H49 | 1.096595 |
| C22 | C23 | 1.510693 |
| C23 | H53 | 1.089539 |
| C23 | H51 | 1.089495 |
| C23 | H52 | 1.089584 |
| C24 | C25 | 1.389826 |
| C24 | C26 | 1.389391 |
| C25 | H54 | 1.082012 |
| C25 | C27 | 1.384380 |
| C26 | H55 | 1.081759 |
| C26 | C28 | 1.387784 |
| C27 | H56 | 1.082073 |
| C27 | C29 | 1.388414 |
| C28 | H57 | 1.082879 |
| C28 | C29 | 1.385358 |
| C29 | H58 | 1.081358 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04701636 | Eh |
| Nuclear Repulsion | 3023.35922551 | Eh |
| Electronic Energy | -4533.40624187 | Eh |
| One Electron Energy | -8075.90681166 | Eh |
| Two Electron Energy | 3542.50056979 | Eh |
| Potential Energy | -3014.00773735 | Eh |
| Kinetic Energy | 1503.96072099 | Eh |
| Virial Ratio | 2.00404684 | |
| Dispersion correction | -0.036037964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.92487 | 18.47281 | -0.45206 |
| y | 14.05428 | -13.82165 | 0.23263 |
| z | 0.68571 | -0.73908 | -0.05337 |
| μ [Debye] | 1.29936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04701636 | Eh |
| Final Single Point Energy | -1510.08305433 | |
| Nuclear Repulsion | 3023.35922551 | Eh |
| Dispersion correction | -0.036037964 | Eh |
Report data
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