GENERAL INFO
| Title: | Silafluofen_CONF47_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444803 |
| 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 | 1.884632 |
| Si1 | C7 | 1.877003 |
| Si1 | C9 | 1.885272 |
| Si1 | C5 | 1.892301 |
| F2 | C21 | 1.335141 |
| O3 | C16 | 1.345353 |
| O3 | C22 | 1.416329 |
| O4 | C24 | 1.361991 |
| O4 | C19 | 1.361597 |
| C5 | C6 | 1.527655 |
| C5 | H31 | 1.095280 |
| C5 | H30 | 1.096050 |
| C6 | C10 | 1.531230 |
| C6 | H33 | 1.093577 |
| C6 | H32 | 1.094104 |
| C7 | C12 | 1.393541 |
| C7 | C11 | 1.397865 |
| C8 | H35 | 1.091024 |
| C8 | H36 | 1.090931 |
| C8 | H34 | 1.091439 |
| C9 | H38 | 1.090775 |
| C9 | H39 | 1.091336 |
| C9 | H37 | 1.091275 |
| C10 | H41 | 1.093927 |
| C10 | H40 | 1.093071 |
| C10 | C13 | 1.504971 |
| C11 | H42 | 1.084109 |
| C11 | C14 | 1.382466 |
| C12 | H43 | 1.085154 |
| C12 | C15 | 1.386298 |
| C13 | C17 | 1.394322 |
| C13 | C18 | 1.389339 |
| C14 | H44 | 1.082551 |
| C14 | C16 | 1.395048 |
| C15 | C16 | 1.392154 |
| C15 | H45 | 1.080718 |
| C17 | H46 | 1.083893 |
| C17 | C19 | 1.383904 |
| C18 | H47 | 1.082507 |
| C18 | C20 | 1.388972 |
| C19 | C21 | 1.390955 |
| C20 | H48 | 1.081945 |
| C20 | C21 | 1.376777 |
| C22 | H50 | 1.090334 |
| C22 | C23 | 1.517135 |
| C22 | H49 | 1.095302 |
| C23 | H53 | 1.089797 |
| C23 | H52 | 1.089579 |
| C23 | H51 | 1.089952 |
| C24 | C25 | 1.390054 |
| C24 | C26 | 1.388212 |
| C25 | C27 | 1.383717 |
| C25 | H54 | 1.082150 |
| C26 | C28 | 1.388379 |
| C26 | H55 | 1.082395 |
| C27 | C29 | 1.388829 |
| C27 | H56 | 1.082091 |
| C28 | C29 | 1.385197 |
| C28 | H57 | 1.081928 |
| C29 | H58 | 1.081201 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04882299 | Eh |
| Nuclear Repulsion | 2971.38260022 | Eh |
| Electronic Energy | -4481.43142321 | Eh |
| One Electron Energy | -7971.84152361 | Eh |
| Two Electron Energy | 3490.41010040 | Eh |
| Potential Energy | -3014.00721890 | Eh |
| Kinetic Energy | 1503.95839591 | Eh |
| Virial Ratio | 2.00404960 | |
| Dispersion correction | -0.034710359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.47393 | 19.25810 | -0.21583 |
| y | 17.52510 | -17.74444 | -0.21934 |
| z | 2.48235 | -2.54978 | -0.06743 |
| μ [Debye] | 0.80073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04882299 | Eh |
| Final Single Point Energy | -1510.08353335 | |
| Nuclear Repulsion | 2971.38260022 | Eh |
| Dispersion correction | -0.034710359 | Eh |
Report data
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