GENERAL INFO
| Title: | Silafluofen_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404732 |
| 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 | 1.885884 |
| Si1 | C7 | 1.879782 |
| Si1 | C8 | 1.886066 |
| Si1 | C5 | 1.890877 |
| F2 | C21 | 1.335404 |
| O3 | C22 | 1.413612 |
| O3 | C16 | 1.341453 |
| O4 | C19 | 1.354565 |
| O4 | C24 | 1.362240 |
| C5 | H31 | 1.093853 |
| C5 | H30 | 1.095247 |
| C5 | C6 | 1.532935 |
| C6 | C10 | 1.535583 |
| C6 | H33 | 1.092615 |
| C6 | H32 | 1.095725 |
| C7 | C12 | 1.392710 |
| C7 | C11 | 1.401361 |
| C8 | H36 | 1.090871 |
| C8 | H34 | 1.091420 |
| C8 | H35 | 1.091101 |
| C9 | H39 | 1.091198 |
| C9 | H38 | 1.091223 |
| C9 | H37 | 1.090970 |
| C10 | H41 | 1.093271 |
| C10 | C13 | 1.503579 |
| C10 | H40 | 1.092951 |
| C11 | H42 | 1.084360 |
| C11 | C14 | 1.379554 |
| C12 | H43 | 1.084351 |
| C12 | C15 | 1.390146 |
| C13 | C17 | 1.393412 |
| C13 | C18 | 1.387968 |
| C14 | H44 | 1.082494 |
| C14 | C16 | 1.395508 |
| C15 | H45 | 1.081700 |
| C15 | C16 | 1.391993 |
| C17 | H46 | 1.083251 |
| C17 | C19 | 1.384541 |
| C18 | C20 | 1.389685 |
| C18 | H47 | 1.082631 |
| C19 | C21 | 1.392065 |
| C20 | H48 | 1.082009 |
| C20 | C21 | 1.375808 |
| C22 | C23 | 1.510407 |
| C22 | H49 | 1.097182 |
| C22 | H50 | 1.095698 |
| C23 | H51 | 1.089717 |
| C23 | H52 | 1.089446 |
| C23 | H53 | 1.089150 |
| C24 | C26 | 1.390695 |
| C24 | C25 | 1.388933 |
| C25 | H54 | 1.081421 |
| C25 | C27 | 1.387782 |
| C26 | H55 | 1.082054 |
| C26 | C28 | 1.384004 |
| C27 | C29 | 1.385875 |
| C27 | H56 | 1.082239 |
| C28 | C29 | 1.388230 |
| C28 | H57 | 1.082083 |
| C29 | H58 | 1.081633 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04732286 | Eh |
| Nuclear Repulsion | 3064.03217790 | Eh |
| Electronic Energy | -4574.07950076 | Eh |
| One Electron Energy | -8157.48237280 | Eh |
| Two Electron Energy | 3583.40287204 | Eh |
| Potential Energy | -3014.00500593 | Eh |
| Kinetic Energy | 1503.95768306 | Eh |
| Virial Ratio | 2.00404908 | |
| Dispersion correction | -0.037485602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.17718 | 15.86001 | -0.31717 |
| y | 20.49448 | -19.88276 | 0.61172 |
| z | -7.57694 | 6.87005 | -0.70690 |
| μ [Debye] | 2.50918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04732286 | Eh |
| Final Single Point Energy | -1510.08480846 | |
| Nuclear Repulsion | 3064.0321779 | Eh |
| Dispersion correction | -0.037485602 | Eh |
Report data
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