GENERAL INFO
| Title: | Silafluofen_CONF242_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444835 |
| 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 | 1.885852 |
| Si1 | C7 | 1.879072 |
| Si1 | C8 | 1.884810 |
| Si1 | C5 | 1.891050 |
| F2 | C21 | 1.333259 |
| O3 | C16 | 1.345433 |
| O3 | C22 | 1.411828 |
| O4 | C24 | 1.362094 |
| O4 | C19 | 1.362714 |
| C5 | H31 | 1.095196 |
| C5 | H30 | 1.095870 |
| C5 | C6 | 1.527744 |
| C6 | H33 | 1.093200 |
| C6 | C10 | 1.530724 |
| C6 | H32 | 1.093926 |
| C7 | C12 | 1.398453 |
| C7 | C11 | 1.393375 |
| C8 | H36 | 1.090936 |
| C8 | H34 | 1.090803 |
| C8 | H35 | 1.091629 |
| C9 | H39 | 1.090966 |
| C9 | H38 | 1.091345 |
| C9 | H37 | 1.091275 |
| C10 | H41 | 1.094416 |
| C10 | C13 | 1.506054 |
| C10 | H40 | 1.093129 |
| C11 | H42 | 1.084625 |
| C11 | C14 | 1.388840 |
| C12 | C15 | 1.381268 |
| C12 | H43 | 1.084067 |
| C13 | C18 | 1.390654 |
| C13 | C17 | 1.393060 |
| C14 | H44 | 1.081717 |
| C14 | C16 | 1.392581 |
| C15 | H45 | 1.082545 |
| C15 | C16 | 1.395165 |
| C17 | H46 | 1.084214 |
| C17 | C19 | 1.386102 |
| C18 | C20 | 1.387035 |
| C18 | H47 | 1.082564 |
| C19 | C21 | 1.388247 |
| C20 | H48 | 1.081842 |
| C20 | C21 | 1.378692 |
| C22 | C23 | 1.511065 |
| C22 | H50 | 1.097499 |
| C22 | H49 | 1.096132 |
| C23 | H52 | 1.089570 |
| C23 | H53 | 1.090131 |
| C23 | H51 | 1.089415 |
| C24 | C25 | 1.390407 |
| C24 | C26 | 1.388024 |
| C25 | H54 | 1.082653 |
| C25 | C27 | 1.383689 |
| C26 | C28 | 1.388619 |
| C26 | H55 | 1.081775 |
| C27 | H56 | 1.082399 |
| C27 | C29 | 1.388279 |
| C28 | C29 | 1.385074 |
| C28 | H57 | 1.082077 |
| C29 | H58 | 1.081340 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04946216 | Eh |
| Nuclear Repulsion | 2913.28658104 | Eh |
| Electronic Energy | -4423.33604319 | Eh |
| One Electron Energy | -7855.61258460 | Eh |
| Two Electron Energy | 3432.27654141 | Eh |
| Potential Energy | -3013.99647026 | Eh |
| Kinetic Energy | 1503.94700810 | Eh |
| Virial Ratio | 2.00405763 | |
| Dispersion correction | -0.031796305 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.67787 | 15.50944 | -0.16843 |
| y | 20.98797 | -21.07961 | -0.09164 |
| z | -3.40225 | 2.68414 | -0.71811 |
| μ [Debye] | 1.88923 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04946216 | Eh |
| Final Single Point Energy | -1510.08125846 | |
| Nuclear Repulsion | 2913.28658104 | Eh |
| Dispersion correction | -0.031796305 | Eh |
Report data
This HTML file
