GENERAL INFO
| Title: | Silafluofen_CONF343_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415672 |
| 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 | 1.890886 |
| Si1 | C7 | 1.876981 |
| Si1 | C9 | 1.884918 |
| Si1 | C8 | 1.885427 |
| F2 | C21 | 1.333790 |
| O3 | C16 | 1.345439 |
| O3 | C22 | 1.409703 |
| O4 | C24 | 1.361869 |
| O4 | C19 | 1.362051 |
| C5 | H30 | 1.095351 |
| C5 | H31 | 1.095631 |
| C5 | C6 | 1.526559 |
| C6 | C10 | 1.530875 |
| C6 | H32 | 1.093546 |
| C6 | H33 | 1.094141 |
| C7 | C11 | 1.390488 |
| C7 | C12 | 1.401546 |
| C8 | H36 | 1.091043 |
| C8 | H34 | 1.090989 |
| C8 | H35 | 1.091185 |
| C9 | H37 | 1.090645 |
| C9 | H39 | 1.091414 |
| C9 | H38 | 1.091174 |
| C10 | H40 | 1.094417 |
| C10 | H41 | 1.093173 |
| C10 | C13 | 1.504711 |
| C11 | H42 | 1.083962 |
| C11 | C14 | 1.390596 |
| C12 | H43 | 1.084905 |
| C12 | C15 | 1.379291 |
| C13 | C17 | 1.393612 |
| C13 | C18 | 1.389180 |
| C14 | C16 | 1.390881 |
| C14 | H44 | 1.081478 |
| C15 | H45 | 1.082849 |
| C15 | C16 | 1.396108 |
| C17 | H46 | 1.083545 |
| C17 | C19 | 1.382783 |
| C18 | C20 | 1.388401 |
| C18 | H47 | 1.082613 |
| C19 | C21 | 1.388987 |
| C20 | H48 | 1.081722 |
| C20 | C21 | 1.377395 |
| C22 | H50 | 1.097113 |
| C22 | C23 | 1.511093 |
| C22 | H49 | 1.097129 |
| C23 | H51 | 1.089745 |
| C23 | H52 | 1.089412 |
| C23 | H53 | 1.089457 |
| C24 | C25 | 1.390288 |
| C24 | C26 | 1.388426 |
| C25 | C27 | 1.383122 |
| C25 | H54 | 1.082039 |
| C26 | C28 | 1.388819 |
| C26 | H55 | 1.081818 |
| C27 | H56 | 1.082027 |
| C27 | C29 | 1.388866 |
| C28 | C29 | 1.384906 |
| C28 | H57 | 1.081990 |
| C29 | H58 | 1.081222 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05104792 | Eh |
| Nuclear Repulsion | 2927.06367497 | Eh |
| Electronic Energy | -4437.11472289 | Eh |
| One Electron Energy | -7883.65540522 | Eh |
| Two Electron Energy | 3446.54068232 | Eh |
| Potential Energy | -3014.01595004 | Eh |
| Kinetic Energy | 1503.96490212 | Eh |
| Virial Ratio | 2.00404673 | |
| Dispersion correction | -0.031716914 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.59028 | 16.03450 | -0.55578 |
| y | 25.77123 | -25.16732 | 0.60391 |
| z | 14.80870 | -14.15702 | 0.65168 |
| μ [Debye] | 2.66378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05104792 | Eh |
| Final Single Point Energy | -1510.08276484 | |
| Nuclear Repulsion | 2927.06367497 | Eh |
| Dispersion correction | -0.031716914 | Eh |
Report data
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