GENERAL INFO
| Title: | Silafluofen_CONF40_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463519 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C8 | 1.885030 |
| Si1 | C7 | 1.880063 |
| Si1 | C9 | 1.885522 |
| Si1 | C5 | 1.894324 |
| F2 | C21 | 1.334616 |
| O3 | C16 | 1.342022 |
| O3 | C22 | 1.414029 |
| O4 | C24 | 1.367377 |
| O4 | C19 | 1.360513 |
| C5 | H31 | 1.095224 |
| C5 | H30 | 1.095228 |
| C5 | C6 | 1.528459 |
| C6 | H32 | 1.094072 |
| C6 | H33 | 1.093066 |
| C6 | C10 | 1.531475 |
| C7 | C11 | 1.394046 |
| C7 | C12 | 1.398946 |
| C8 | H36 | 1.091152 |
| C8 | H34 | 1.091020 |
| C8 | H35 | 1.091230 |
| C9 | H38 | 1.091421 |
| C9 | H37 | 1.090742 |
| C9 | H39 | 1.091569 |
| C10 | C13 | 1.504054 |
| C10 | H41 | 1.094028 |
| C10 | H40 | 1.092924 |
| C11 | H42 | 1.084335 |
| C11 | C14 | 1.387901 |
| C12 | H43 | 1.083816 |
| C12 | C15 | 1.381809 |
| C13 | C18 | 1.388164 |
| C13 | C17 | 1.393651 |
| C14 | H44 | 1.081190 |
| C14 | C16 | 1.392350 |
| C15 | C16 | 1.394864 |
| C15 | H45 | 1.082857 |
| C17 | H46 | 1.083515 |
| C17 | C19 | 1.382322 |
| C18 | H47 | 1.082499 |
| C18 | C20 | 1.388860 |
| C19 | C21 | 1.391928 |
| C20 | H48 | 1.081853 |
| C20 | C21 | 1.376213 |
| C22 | C23 | 1.510268 |
| C22 | H50 | 1.096412 |
| C22 | H49 | 1.096907 |
| C23 | H52 | 1.089796 |
| C23 | H53 | 1.088686 |
| C23 | H51 | 1.089792 |
| C24 | C25 | 1.388076 |
| C24 | C26 | 1.387966 |
| C25 | C27 | 1.385403 |
| C25 | H54 | 1.082055 |
| C26 | H55 | 1.082825 |
| C26 | C28 | 1.386706 |
| C27 | H56 | 1.082193 |
| C27 | C29 | 1.387757 |
| C28 | H57 | 1.081497 |
| C28 | C29 | 1.385936 |
| C29 | H58 | 1.081686 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04910453 | Eh |
| Nuclear Repulsion | 2999.33020176 | Eh |
| Electronic Energy | -4509.37930630 | Eh |
| One Electron Energy | -8028.15676134 | Eh |
| Two Electron Energy | 3518.77745504 | Eh |
| Potential Energy | -3014.01484327 | Eh |
| Kinetic Energy | 1503.96573873 | Eh |
| Virial Ratio | 2.00404488 | |
| Dispersion correction | -0.035170889 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.72875 | 17.29937 | -0.42938 |
| y | 20.80622 | -20.62864 | 0.17758 |
| z | 0.14344 | -0.36296 | -0.21952 |
| μ [Debye] | 1.30622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04910453 | Eh |
| Final Single Point Energy | -1510.08427542 | |
| Nuclear Repulsion | 2999.33020176 | Eh |
| Dispersion correction | -0.035170889 | Eh |
Report data
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