GENERAL INFO
| Title: | Silafluofen_CONF96_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408802 |
| 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 | C8 | 1.885773 |
| Si1 | C7 | 1.876117 |
| Si1 | C9 | 1.885407 |
| Si1 | C5 | 1.898777 |
| F2 | C21 | 1.334828 |
| O3 | C22 | 1.414240 |
| O3 | C16 | 1.343356 |
| O4 | C24 | 1.359526 |
| O4 | C19 | 1.362549 |
| C5 | H30 | 1.095327 |
| C5 | H31 | 1.095164 |
| C5 | C6 | 1.529387 |
| C6 | C10 | 1.530940 |
| C6 | H33 | 1.093827 |
| C6 | H32 | 1.094578 |
| C7 | C11 | 1.400064 |
| C7 | C12 | 1.390734 |
| C8 | H36 | 1.091561 |
| C8 | H34 | 1.090795 |
| C8 | H35 | 1.091177 |
| C9 | H38 | 1.091420 |
| C9 | H37 | 1.090591 |
| C9 | H39 | 1.091361 |
| C10 | H40 | 1.092568 |
| C10 | C13 | 1.505899 |
| C10 | H41 | 1.094199 |
| C11 | C14 | 1.378951 |
| C11 | H42 | 1.084487 |
| C12 | H43 | 1.084182 |
| C12 | C15 | 1.390495 |
| C13 | C18 | 1.392389 |
| C13 | C17 | 1.390250 |
| C14 | C16 | 1.396747 |
| C14 | H44 | 1.081782 |
| C15 | H45 | 1.081325 |
| C15 | C16 | 1.392480 |
| C17 | H46 | 1.082210 |
| C17 | C19 | 1.385569 |
| C18 | H47 | 1.083184 |
| C18 | C20 | 1.386156 |
| C19 | C21 | 1.386350 |
| C20 | H48 | 1.081786 |
| C20 | C21 | 1.380231 |
| C22 | H50 | 1.090202 |
| C22 | C23 | 1.517264 |
| C22 | H49 | 1.096115 |
| C23 | H53 | 1.088469 |
| C23 | H52 | 1.089490 |
| C23 | H51 | 1.090711 |
| C24 | C25 | 1.390513 |
| C24 | C26 | 1.388061 |
| C25 | H54 | 1.081562 |
| C25 | C27 | 1.383000 |
| C26 | C28 | 1.388604 |
| C26 | H55 | 1.081767 |
| C27 | C29 | 1.389419 |
| C27 | H56 | 1.082027 |
| C28 | C29 | 1.384792 |
| C28 | H57 | 1.082039 |
| C29 | H58 | 1.081276 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04722840 | Eh |
| Nuclear Repulsion | 3025.61797798 | Eh |
| Electronic Energy | -4535.66520638 | Eh |
| One Electron Energy | -8080.83665701 | Eh |
| Two Electron Energy | 3545.17145063 | Eh |
| Potential Energy | -3014.01999620 | Eh |
| Kinetic Energy | 1503.97276780 | Eh |
| Virial Ratio | 2.00403894 | |
| Dispersion correction | -0.036306855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.99061 | 17.83983 | -0.15077 |
| y | 14.55328 | -14.43160 | 0.12168 |
| z | 17.57882 | -16.55624 | 1.02258 |
| μ [Debye] | 2.64543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0472284 | Eh |
| Final Single Point Energy | -1510.08353526 | |
| Nuclear Repulsion | 3025.61797798 | Eh |
| Dispersion correction | -0.036306855 | Eh |
Report data
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