GENERAL INFO
| Title: | Silafluofen_CONF584_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463538 |
| 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 | 1.885149 |
| Si1 | C9 | 1.885662 |
| Si1 | C7 | 1.874977 |
| Si1 | C5 | 1.891879 |
| F2 | C21 | 1.334065 |
| O3 | C16 | 1.345869 |
| O3 | C22 | 1.410310 |
| O4 | C24 | 1.361945 |
| O4 | C19 | 1.362832 |
| C5 | H30 | 1.095918 |
| C5 | H31 | 1.095757 |
| C5 | C6 | 1.526429 |
| C6 | C10 | 1.530446 |
| C6 | H33 | 1.093721 |
| C6 | H32 | 1.093874 |
| C7 | C12 | 1.400687 |
| C7 | C11 | 1.390260 |
| C8 | H35 | 1.091197 |
| C8 | H36 | 1.090785 |
| C8 | H34 | 1.091414 |
| C9 | H39 | 1.091206 |
| C9 | H37 | 1.091272 |
| C9 | H38 | 1.091200 |
| C10 | H41 | 1.094580 |
| C10 | H40 | 1.093187 |
| C10 | C13 | 1.505888 |
| C11 | H42 | 1.084022 |
| C11 | C14 | 1.390617 |
| C12 | H43 | 1.084733 |
| C12 | C15 | 1.379279 |
| C13 | C18 | 1.390187 |
| C13 | C17 | 1.392970 |
| C14 | C16 | 1.390995 |
| C14 | H44 | 1.081525 |
| C15 | H45 | 1.082793 |
| C15 | C16 | 1.396381 |
| C17 | H46 | 1.083826 |
| C17 | C19 | 1.383985 |
| C18 | C20 | 1.387921 |
| C18 | H47 | 1.082652 |
| C19 | C21 | 1.388236 |
| C20 | H48 | 1.081805 |
| C20 | C21 | 1.378245 |
| C22 | C23 | 1.510955 |
| C22 | H50 | 1.097084 |
| C22 | H49 | 1.097105 |
| C23 | H51 | 1.089817 |
| C23 | H53 | 1.089417 |
| C23 | H52 | 1.089489 |
| C24 | C26 | 1.390478 |
| C24 | C25 | 1.388590 |
| C25 | C27 | 1.388860 |
| C25 | H54 | 1.082145 |
| C26 | C28 | 1.383404 |
| C26 | H55 | 1.081947 |
| C27 | C29 | 1.384863 |
| C27 | H56 | 1.082041 |
| C28 | H57 | 1.081939 |
| C28 | C29 | 1.388945 |
| C29 | H58 | 1.081216 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05082619 | Eh |
| Nuclear Repulsion | 2924.66181172 | Eh |
| Electronic Energy | -4434.71263790 | Eh |
| One Electron Energy | -7878.81488781 | Eh |
| Two Electron Energy | 3444.10224991 | Eh |
| Potential Energy | -3014.00729350 | Eh |
| Kinetic Energy | 1503.95646731 | Eh |
| Virial Ratio | 2.00405222 | |
| Dispersion correction | -0.031824133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.26085 | 16.61340 | -0.64745 |
| y | 29.79395 | -28.90633 | 0.88762 |
| z | 4.94048 | -5.05771 | -0.11723 |
| μ [Debye] | 2.80843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05082619 | Eh |
| Final Single Point Energy | -1510.08265032 | |
| Nuclear Repulsion | 2924.66181172 | Eh |
| Dispersion correction | -0.031824133 | Eh |
Report data
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