GENERAL INFO
| Title: | Silafluofen_CONF53_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444794 |
| 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 | 1.886918 |
| Si1 | C9 | 1.884711 |
| Si1 | C7 | 1.875715 |
| Si1 | C5 | 1.897118 |
| F2 | C21 | 1.334288 |
| O3 | C16 | 1.345662 |
| O3 | C22 | 1.414640 |
| O4 | C24 | 1.361447 |
| O4 | C19 | 1.362092 |
| C5 | C6 | 1.534464 |
| C5 | H30 | 1.095153 |
| C5 | H31 | 1.094913 |
| C6 | H33 | 1.095462 |
| C6 | H32 | 1.093882 |
| C6 | C10 | 1.532302 |
| C7 | C12 | 1.393317 |
| C7 | C11 | 1.398682 |
| C8 | H34 | 1.090837 |
| C8 | H35 | 1.091324 |
| C8 | H36 | 1.091409 |
| C9 | H37 | 1.091226 |
| C9 | H38 | 1.091405 |
| C9 | H39 | 1.090601 |
| C10 | H40 | 1.093607 |
| C10 | C13 | 1.501928 |
| C10 | H41 | 1.091899 |
| C11 | C14 | 1.380469 |
| C11 | H42 | 1.084322 |
| C12 | H43 | 1.084188 |
| C12 | C15 | 1.389367 |
| C13 | C18 | 1.390898 |
| C13 | C17 | 1.390004 |
| C14 | H44 | 1.082439 |
| C14 | C16 | 1.395801 |
| C15 | H45 | 1.082882 |
| C15 | C16 | 1.392651 |
| C17 | H46 | 1.083972 |
| C17 | C19 | 1.387103 |
| C18 | C20 | 1.386053 |
| C18 | H47 | 1.082902 |
| C19 | C21 | 1.387847 |
| C20 | C21 | 1.379855 |
| C20 | H48 | 1.081894 |
| C22 | C23 | 1.515985 |
| C22 | H50 | 1.090319 |
| C22 | H49 | 1.095106 |
| C23 | H53 | 1.089819 |
| C23 | H52 | 1.090234 |
| C23 | H51 | 1.089575 |
| C24 | C25 | 1.389528 |
| C24 | C26 | 1.390290 |
| C25 | H54 | 1.081883 |
| C25 | C27 | 1.385672 |
| C26 | C28 | 1.387167 |
| C26 | H55 | 1.081983 |
| C27 | H56 | 1.082221 |
| C27 | C29 | 1.387547 |
| C28 | C29 | 1.386764 |
| C28 | H57 | 1.082276 |
| C29 | H58 | 1.081284 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04675054 | Eh |
| Nuclear Repulsion | 3002.98746664 | Eh |
| Electronic Energy | -4513.03421718 | Eh |
| One Electron Energy | -8034.85161284 | Eh |
| Two Electron Energy | 3521.81739566 | Eh |
| Potential Energy | -3013.99711836 | Eh |
| Kinetic Energy | 1503.95036782 | Eh |
| Virial Ratio | 2.00405358 | |
| Dispersion correction | -0.036489920 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.02588 | 19.67896 | -0.34692 |
| y | 20.60627 | -20.24185 | 0.36442 |
| z | -0.02517 | 0.15041 | 0.12524 |
| μ [Debye] | 1.31792 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04675054 | Eh |
| Final Single Point Energy | -1510.08324046 | |
| Nuclear Repulsion | 3002.98746664 | Eh |
| Dispersion correction | -0.036489920 | Eh |
Report data
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