GENERAL INFO
| Title: | Silafluofen_CONF491_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463530 |
| 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 | C7 | 1.877378 |
| Si1 | C9 | 1.885819 |
| Si1 | C8 | 1.883797 |
| Si1 | C5 | 1.897167 |
| F2 | C21 | 1.333927 |
| O3 | C22 | 1.412920 |
| O3 | C16 | 1.344542 |
| O4 | C19 | 1.363028 |
| O4 | C24 | 1.361284 |
| C5 | H30 | 1.095982 |
| C5 | H31 | 1.094797 |
| C5 | C6 | 1.527365 |
| C6 | H32 | 1.093274 |
| C6 | H33 | 1.094016 |
| C6 | C10 | 1.530943 |
| C7 | C11 | 1.398865 |
| C7 | C12 | 1.394102 |
| C8 | H35 | 1.090935 |
| C8 | H34 | 1.091168 |
| C8 | H36 | 1.091157 |
| C9 | H38 | 1.091255 |
| C9 | H37 | 1.090765 |
| C9 | H39 | 1.091337 |
| C10 | H41 | 1.092800 |
| C10 | H40 | 1.094197 |
| C10 | C13 | 1.503898 |
| C11 | H42 | 1.084128 |
| C11 | C14 | 1.381372 |
| C12 | H43 | 1.084650 |
| C12 | C15 | 1.387937 |
| C13 | C18 | 1.389803 |
| C13 | C17 | 1.392327 |
| C14 | H44 | 1.082595 |
| C14 | C16 | 1.395368 |
| C15 | H45 | 1.081883 |
| C15 | C16 | 1.391895 |
| C17 | C19 | 1.384384 |
| C17 | H46 | 1.084733 |
| C18 | C20 | 1.387705 |
| C18 | H47 | 1.082683 |
| C19 | C21 | 1.388420 |
| C20 | H48 | 1.081864 |
| C20 | C21 | 1.379407 |
| C22 | C23 | 1.510789 |
| C22 | H50 | 1.096320 |
| C22 | H49 | 1.096942 |
| C23 | H51 | 1.089503 |
| C23 | H53 | 1.089921 |
| C23 | H52 | 1.089543 |
| C24 | C26 | 1.389844 |
| C24 | C25 | 1.390431 |
| C25 | H54 | 1.082029 |
| C25 | C27 | 1.384289 |
| C26 | C28 | 1.388283 |
| C26 | H55 | 1.081878 |
| C27 | H56 | 1.082458 |
| C27 | C29 | 1.388751 |
| C28 | H57 | 1.082339 |
| C28 | C29 | 1.386196 |
| C29 | H58 | 1.081653 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04992246 | Eh |
| Nuclear Repulsion | 2888.40726073 | Eh |
| Electronic Energy | -4398.45718319 | Eh |
| One Electron Energy | -7805.71428663 | Eh |
| Two Electron Energy | 3407.25710344 | Eh |
| Potential Energy | -3013.99445961 | Eh |
| Kinetic Energy | 1503.94453714 | Eh |
| Virial Ratio | 2.00405958 | |
| Dispersion correction | -0.031271997 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.68360 | 16.32753 | -0.35607 |
| y | 27.31601 | -27.00399 | 0.31201 |
| z | 5.84806 | -5.95696 | -0.10891 |
| μ [Debye] | 1.23479 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04992246 | Eh |
| Final Single Point Energy | -1510.08119446 | |
| Nuclear Repulsion | 2888.40726073 | Eh |
| Dispersion correction | -0.031271997 | Eh |
Report data
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