GENERAL INFO
| Title: | Silafluofen_CONF489_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463527 |
| 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 | 1.877420 |
| Si1 | C9 | 1.885609 |
| Si1 | C8 | 1.883774 |
| Si1 | C5 | 1.897021 |
| F2 | C21 | 1.333899 |
| O3 | C22 | 1.412877 |
| O3 | C16 | 1.344432 |
| O4 | C19 | 1.363018 |
| O4 | C24 | 1.361439 |
| C5 | H30 | 1.095927 |
| C5 | H31 | 1.094914 |
| C5 | C6 | 1.527374 |
| C6 | H32 | 1.093315 |
| C6 | H33 | 1.094070 |
| C6 | C10 | 1.530922 |
| C7 | C11 | 1.398746 |
| C7 | C12 | 1.394185 |
| C8 | H34 | 1.090907 |
| C8 | H36 | 1.091118 |
| C8 | H35 | 1.091264 |
| C9 | H37 | 1.091269 |
| C9 | H39 | 1.090702 |
| C9 | H38 | 1.091400 |
| C10 | H41 | 1.092798 |
| C10 | H40 | 1.094179 |
| C10 | C13 | 1.503817 |
| C11 | H42 | 1.084071 |
| C11 | C14 | 1.381319 |
| C12 | H43 | 1.084663 |
| C12 | C15 | 1.387952 |
| C13 | C18 | 1.389667 |
| C13 | C17 | 1.392441 |
| C14 | H44 | 1.082568 |
| C14 | C16 | 1.395280 |
| C15 | H45 | 1.081853 |
| C15 | C16 | 1.391869 |
| C17 | C19 | 1.384259 |
| C17 | H46 | 1.084699 |
| C18 | C20 | 1.387885 |
| C18 | H47 | 1.082671 |
| C19 | C21 | 1.388592 |
| C20 | H48 | 1.081813 |
| C20 | C21 | 1.379232 |
| C22 | C23 | 1.510889 |
| C22 | H50 | 1.096299 |
| C22 | H49 | 1.097002 |
| C23 | H53 | 1.089903 |
| C23 | H52 | 1.089544 |
| C23 | H51 | 1.089538 |
| C24 | C26 | 1.389859 |
| C24 | C25 | 1.390329 |
| C25 | H54 | 1.082017 |
| C25 | C27 | 1.384342 |
| C26 | C28 | 1.388100 |
| C26 | H55 | 1.081840 |
| C27 | H56 | 1.082445 |
| C27 | C29 | 1.388693 |
| C28 | H57 | 1.082370 |
| C28 | C29 | 1.386227 |
| C29 | H58 | 1.081691 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04996584 | Eh |
| Nuclear Repulsion | 2885.77057005 | Eh |
| Electronic Energy | -4395.82053589 | Eh |
| One Electron Energy | -7800.43772427 | Eh |
| Two Electron Energy | 3404.61718837 | Eh |
| Potential Energy | -3013.99605110 | Eh |
| Kinetic Energy | 1503.94608526 | Eh |
| Virial Ratio | 2.00405858 | |
| Dispersion correction | -0.031192147 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.68601 | 16.33255 | -0.35346 |
| y | 27.49832 | -27.17701 | 0.32130 |
| z | 5.96300 | -6.06620 | -0.10320 |
| μ [Debye] | 1.24215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04996584 | Eh |
| Final Single Point Energy | -1510.08115799 | |
| Nuclear Repulsion | 2885.77057005 | Eh |
| Dispersion correction | -0.031192147 | Eh |
Report data
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