GENERAL INFO
| Title: | Silafluofen_CONF82_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404668 |
| 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 | 1.885243 |
| Si1 | C7 | 1.879817 |
| Si1 | C9 | 1.886015 |
| Si1 | C5 | 1.909864 |
| F2 | C21 | 1.335452 |
| O3 | C16 | 1.340190 |
| O3 | C22 | 1.414540 |
| O4 | C24 | 1.368990 |
| O4 | C19 | 1.364779 |
| C5 | H30 | 1.094421 |
| C5 | H31 | 1.095824 |
| C5 | C6 | 1.529093 |
| C6 | H32 | 1.093885 |
| C6 | H33 | 1.092459 |
| C6 | C10 | 1.529301 |
| C7 | C12 | 1.398759 |
| C7 | C11 | 1.393314 |
| C8 | H34 | 1.091476 |
| C8 | H35 | 1.090589 |
| C8 | H36 | 1.091579 |
| C9 | H38 | 1.091380 |
| C9 | H37 | 1.091176 |
| C9 | H39 | 1.091466 |
| C10 | H41 | 1.093915 |
| C10 | H40 | 1.093384 |
| C10 | C13 | 1.503182 |
| C11 | C14 | 1.389036 |
| C11 | H42 | 1.085179 |
| C12 | H43 | 1.084009 |
| C12 | C15 | 1.381093 |
| C13 | C17 | 1.395054 |
| C13 | C18 | 1.387714 |
| C14 | H44 | 1.081353 |
| C14 | C16 | 1.393893 |
| C15 | C16 | 1.395545 |
| C15 | H45 | 1.082591 |
| C17 | H46 | 1.084016 |
| C17 | C19 | 1.381410 |
| C18 | H47 | 1.082775 |
| C18 | C20 | 1.389546 |
| C19 | C21 | 1.390873 |
| C20 | C21 | 1.376266 |
| C20 | H48 | 1.081833 |
| C22 | C23 | 1.509505 |
| C22 | H50 | 1.097167 |
| C22 | H49 | 1.096190 |
| C23 | H52 | 1.089873 |
| C23 | H53 | 1.089897 |
| C23 | H51 | 1.088681 |
| C24 | C26 | 1.387324 |
| C24 | C25 | 1.387612 |
| C25 | C27 | 1.386753 |
| C25 | H54 | 1.082552 |
| C26 | C28 | 1.385712 |
| C26 | H55 | 1.082009 |
| C27 | H56 | 1.081984 |
| C27 | C29 | 1.386964 |
| C28 | H57 | 1.082070 |
| C28 | C29 | 1.387861 |
| C29 | H58 | 1.081495 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04791522 | Eh |
| Nuclear Repulsion | 2989.00935965 | Eh |
| Electronic Energy | -4499.05727487 | Eh |
| One Electron Energy | -8007.50050346 | Eh |
| Two Electron Energy | 3508.44322859 | Eh |
| Potential Energy | -3014.00880831 | Eh |
| Kinetic Energy | 1503.96089309 | Eh |
| Virial Ratio | 2.00404733 | |
| Dispersion correction | -0.035281232 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.71380 | 20.40225 | -0.31155 |
| y | 19.45289 | -19.22109 | 0.23180 |
| z | 5.55859 | -5.47773 | 0.08086 |
| μ [Debye] | 1.00820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04791522 | Eh |
| Final Single Point Energy | -1510.08319645 | |
| Nuclear Repulsion | 2989.00935965 | Eh |
| Dispersion correction | -0.035281232 | Eh |
Report data
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