GENERAL INFO
| Title: | Silafluofen_CONF390_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415664 |
| 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 | 1.884338 |
| Si1 | C9 | 1.884576 |
| Si1 | C7 | 1.876904 |
| Si1 | C5 | 1.895086 |
| F2 | C21 | 1.335213 |
| O3 | C16 | 1.346993 |
| O3 | C22 | 1.412658 |
| O4 | C24 | 1.364777 |
| O4 | C19 | 1.356754 |
| C5 | H30 | 1.096012 |
| C5 | H31 | 1.095842 |
| C5 | C6 | 1.527742 |
| C6 | H32 | 1.093729 |
| C6 | H33 | 1.094837 |
| C6 | C10 | 1.531382 |
| C7 | C12 | 1.390267 |
| C7 | C11 | 1.400092 |
| C8 | H36 | 1.091171 |
| C8 | H34 | 1.090775 |
| C8 | H35 | 1.091357 |
| C9 | H39 | 1.091217 |
| C9 | H38 | 1.091178 |
| C9 | H37 | 1.091288 |
| C10 | H40 | 1.093749 |
| C10 | H41 | 1.093234 |
| C10 | C13 | 1.502441 |
| C11 | H42 | 1.085036 |
| C11 | C14 | 1.379297 |
| C12 | H43 | 1.083792 |
| C12 | C15 | 1.390796 |
| C13 | C17 | 1.391631 |
| C13 | C18 | 1.389330 |
| C14 | C16 | 1.395967 |
| C14 | H44 | 1.082548 |
| C15 | H45 | 1.081506 |
| C15 | C16 | 1.390027 |
| C17 | C19 | 1.387017 |
| C17 | H46 | 1.083844 |
| C18 | C20 | 1.387261 |
| C18 | H47 | 1.082768 |
| C19 | C21 | 1.390569 |
| C20 | H48 | 1.081920 |
| C20 | C21 | 1.378002 |
| C22 | C23 | 1.510560 |
| C22 | H49 | 1.096661 |
| C22 | H50 | 1.096710 |
| C23 | H51 | 1.089831 |
| C23 | H52 | 1.089562 |
| C23 | H53 | 1.089413 |
| C24 | C26 | 1.390030 |
| C24 | C25 | 1.388523 |
| C25 | H54 | 1.082003 |
| C25 | C27 | 1.385423 |
| C26 | C28 | 1.387156 |
| C26 | H55 | 1.082165 |
| C27 | H56 | 1.082047 |
| C27 | C29 | 1.387080 |
| C28 | C29 | 1.386744 |
| C28 | H57 | 1.081467 |
| C29 | H58 | 1.081608 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05093020 | Eh |
| Nuclear Repulsion | 2848.64428726 | Eh |
| Electronic Energy | -4358.69521745 | Eh |
| One Electron Energy | -7726.42213330 | Eh |
| Two Electron Energy | 3367.72691584 | Eh |
| Potential Energy | -3013.99583927 | Eh |
| Kinetic Energy | 1503.94490907 | Eh |
| Virial Ratio | 2.00406000 | |
| Dispersion correction | -0.029273986 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.81786 | 17.34581 | -0.47205 |
| y | 28.74716 | -27.78841 | 0.95875 |
| z | 10.46733 | -10.35471 | 0.11262 |
| μ [Debye] | 2.73136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0509302 | Eh |
| Final Single Point Energy | -1510.08020418 | |
| Nuclear Repulsion | 2848.64428726 | Eh |
| Dispersion correction | -0.029273986 | Eh |
Report data
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