GENERAL INFO
| Title: | Silafluofen_CONF374_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444814 |
| 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 | C5 | 1.894584 |
| Si1 | C7 | 1.877834 |
| Si1 | C8 | 1.885261 |
| Si1 | C9 | 1.884512 |
| F2 | C21 | 1.334717 |
| O3 | C16 | 1.346987 |
| O3 | C22 | 1.412187 |
| O4 | C24 | 1.365218 |
| O4 | C19 | 1.358019 |
| C5 | H31 | 1.095904 |
| C5 | C6 | 1.527558 |
| C5 | H30 | 1.095742 |
| C6 | C10 | 1.531304 |
| C6 | H33 | 1.093865 |
| C6 | H32 | 1.094742 |
| C7 | C11 | 1.398775 |
| C7 | C12 | 1.392081 |
| C8 | H35 | 1.091106 |
| C8 | H36 | 1.091517 |
| C8 | H34 | 1.091068 |
| C9 | H38 | 1.091212 |
| C9 | H37 | 1.090938 |
| C9 | H39 | 1.091386 |
| C10 | H41 | 1.093640 |
| C10 | C13 | 1.502142 |
| C10 | H40 | 1.093232 |
| C11 | H42 | 1.084027 |
| C11 | C14 | 1.381061 |
| C12 | C15 | 1.389029 |
| C12 | H43 | 1.084538 |
| C13 | C18 | 1.389548 |
| C13 | C17 | 1.391381 |
| C14 | C16 | 1.394529 |
| C14 | H44 | 1.082946 |
| C15 | H45 | 1.081506 |
| C15 | C16 | 1.391141 |
| C17 | H46 | 1.084003 |
| C17 | C19 | 1.386518 |
| C18 | H47 | 1.082936 |
| C18 | C20 | 1.387468 |
| C19 | C21 | 1.389805 |
| C20 | H48 | 1.081972 |
| C20 | C21 | 1.378359 |
| C22 | C23 | 1.511029 |
| C22 | H50 | 1.096710 |
| C22 | H49 | 1.096542 |
| C23 | H52 | 1.089436 |
| C23 | H53 | 1.090081 |
| C23 | H51 | 1.089607 |
| C24 | C26 | 1.388114 |
| C24 | C25 | 1.389636 |
| C25 | H54 | 1.082292 |
| C25 | C27 | 1.386224 |
| C26 | C28 | 1.386062 |
| C26 | H55 | 1.082128 |
| C27 | H56 | 1.080927 |
| C27 | C29 | 1.386932 |
| C28 | C29 | 1.386923 |
| C28 | H57 | 1.082188 |
| C29 | H58 | 1.082146 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05042821 | Eh |
| Nuclear Repulsion | 2858.13646065 | Eh |
| Electronic Energy | -4368.18688886 | Eh |
| One Electron Energy | -7745.35976244 | Eh |
| Two Electron Energy | 3377.17287357 | Eh |
| Potential Energy | -3013.99912648 | Eh |
| Kinetic Energy | 1503.94869826 | Eh |
| Virial Ratio | 2.00405714 | |
| Dispersion correction | -0.030078079 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.22671 | 16.76144 | -0.46527 |
| y | 33.02433 | -31.76965 | 1.25468 |
| z | -0.09250 | -0.31943 | -0.41193 |
| μ [Debye] | 3.55887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05042821 | Eh |
| Final Single Point Energy | -1510.08050629 | |
| Nuclear Repulsion | 2858.13646065 | Eh |
| Dispersion correction | -0.030078079 | Eh |
Report data
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