GENERAL INFO
| Title: | Silafluofen_CONF48_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415654 |
| 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 | C7 | 1.878746 |
| Si1 | C8 | 1.885921 |
| Si1 | C9 | 1.885946 |
| Si1 | C5 | 1.899708 |
| F2 | C21 | 1.333922 |
| O3 | C16 | 1.341132 |
| O3 | C22 | 1.415497 |
| O4 | C24 | 1.359913 |
| O4 | C19 | 1.365291 |
| C5 | H30 | 1.095173 |
| C5 | H31 | 1.095784 |
| C5 | C6 | 1.530622 |
| C6 | H33 | 1.094785 |
| C6 | C10 | 1.533871 |
| C6 | H32 | 1.094075 |
| C7 | C11 | 1.393345 |
| C7 | C12 | 1.398965 |
| C8 | H35 | 1.091536 |
| C8 | H36 | 1.090827 |
| C8 | H34 | 1.091242 |
| C9 | H37 | 1.091617 |
| C9 | H39 | 1.091061 |
| C9 | H38 | 1.091376 |
| C10 | H41 | 1.092433 |
| C10 | H40 | 1.093313 |
| C10 | C13 | 1.503414 |
| C11 | H42 | 1.084656 |
| C11 | C14 | 1.389112 |
| C12 | H43 | 1.084106 |
| C12 | C15 | 1.380956 |
| C13 | C18 | 1.391916 |
| C13 | C17 | 1.390379 |
| C14 | C16 | 1.393333 |
| C14 | H44 | 1.081260 |
| C15 | C16 | 1.395969 |
| C15 | H45 | 1.082553 |
| C17 | H46 | 1.082302 |
| C17 | C19 | 1.384874 |
| C18 | C20 | 1.385978 |
| C18 | H47 | 1.083256 |
| C19 | C21 | 1.386489 |
| C20 | C21 | 1.380143 |
| C20 | H48 | 1.081958 |
| C22 | H49 | 1.094816 |
| C22 | H50 | 1.096928 |
| C22 | C23 | 1.509648 |
| C23 | H53 | 1.089302 |
| C23 | H51 | 1.089816 |
| C23 | H52 | 1.089526 |
| C24 | C25 | 1.391409 |
| C24 | C26 | 1.389071 |
| C25 | C27 | 1.384142 |
| C25 | H54 | 1.082338 |
| C26 | H55 | 1.081796 |
| C26 | C28 | 1.388699 |
| C27 | C29 | 1.389121 |
| C27 | H56 | 1.082272 |
| C28 | C29 | 1.385563 |
| C28 | H57 | 1.082282 |
| C29 | H58 | 1.081443 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05026884 | Eh |
| Nuclear Repulsion | 2991.23596719 | Eh |
| Electronic Energy | -4501.28623603 | Eh |
| One Electron Energy | -8011.76852733 | Eh |
| Two Electron Energy | 3510.48229130 | Eh |
| Potential Energy | -3014.00322694 | Eh |
| Kinetic Energy | 1503.95295810 | Eh |
| Virial Ratio | 2.00405419 | |
| Dispersion correction | -0.035049438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.14016 | 16.01993 | -0.12022 |
| y | 20.78787 | -20.58024 | 0.20763 |
| z | 0.00545 | -0.26491 | -0.25946 |
| μ [Debye] | 0.89824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05026884 | Eh |
| Final Single Point Energy | -1510.08531828 | |
| Nuclear Repulsion | 2991.23596719 | Eh |
| Dispersion correction | -0.035049438 | Eh |
Report data
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