GENERAL INFO
| Title: | Silafluofen_CONF289_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404722 |
| 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 | 1.892281 |
| Si1 | C7 | 1.878188 |
| Si1 | C9 | 1.883967 |
| Si1 | C8 | 1.886222 |
| F2 | C21 | 1.334457 |
| O3 | C16 | 1.346154 |
| O3 | C22 | 1.412592 |
| O4 | C24 | 1.364822 |
| O4 | C19 | 1.357369 |
| C5 | H30 | 1.096844 |
| C5 | C6 | 1.526711 |
| C5 | H31 | 1.094932 |
| C6 | C10 | 1.533532 |
| C6 | H32 | 1.094535 |
| C6 | H33 | 1.094133 |
| C7 | C11 | 1.392859 |
| C7 | C12 | 1.398611 |
| C8 | H36 | 1.091327 |
| C8 | H34 | 1.090761 |
| C8 | H35 | 1.091569 |
| C9 | H37 | 1.091255 |
| C9 | H39 | 1.091013 |
| C9 | H38 | 1.091199 |
| C10 | H40 | 1.093581 |
| C10 | H41 | 1.093146 |
| C10 | C13 | 1.502955 |
| C11 | H42 | 1.084460 |
| C11 | C14 | 1.388441 |
| C12 | H43 | 1.083953 |
| C12 | C15 | 1.381676 |
| C13 | C17 | 1.391465 |
| C13 | C18 | 1.389622 |
| C14 | H44 | 1.081294 |
| C14 | C16 | 1.391206 |
| C15 | H45 | 1.082922 |
| C15 | C16 | 1.394995 |
| C17 | H46 | 1.084184 |
| C17 | C19 | 1.386397 |
| C18 | H47 | 1.082547 |
| C18 | C20 | 1.387405 |
| C19 | C21 | 1.389819 |
| C20 | H48 | 1.081934 |
| C20 | C21 | 1.378096 |
| C22 | C23 | 1.510554 |
| C22 | H49 | 1.096906 |
| C22 | H50 | 1.096756 |
| C23 | H53 | 1.089648 |
| C23 | H52 | 1.089492 |
| C23 | H51 | 1.089866 |
| C24 | C25 | 1.388445 |
| C24 | C26 | 1.389459 |
| C25 | H54 | 1.082091 |
| C25 | C27 | 1.385690 |
| C26 | C28 | 1.386696 |
| C26 | H55 | 1.082359 |
| C27 | H56 | 1.082155 |
| C27 | C29 | 1.387309 |
| C28 | H57 | 1.080704 |
| C28 | C29 | 1.386689 |
| C29 | H58 | 1.082120 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05023576 | Eh |
| Nuclear Repulsion | 2895.61561033 | Eh |
| Electronic Energy | -4405.66584609 | Eh |
| One Electron Energy | -7820.34988895 | Eh |
| Two Electron Energy | 3414.68404286 | Eh |
| Potential Energy | -3014.00240199 | Eh |
| Kinetic Energy | 1503.95216623 | Eh |
| Virial Ratio | 2.00405470 | |
| Dispersion correction | -0.031192397 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.27899 | 12.02750 | -0.25149 |
| y | 24.91916 | -24.31063 | 0.60853 |
| z | 20.67952 | -19.48962 | 1.18990 |
| μ [Debye] | 3.45668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05023576 | Eh |
| Final Single Point Energy | -1510.08142816 | |
| Nuclear Repulsion | 2895.61561033 | Eh |
| Dispersion correction | -0.031192397 | Eh |
Report data
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