GENERAL INFO
| Title: | Silafluofen_CONF33_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408857 |
| 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 | C7 | 1.875519 |
| Si1 | C8 | 1.884976 |
| Si1 | C9 | 1.884216 |
| Si1 | C5 | 1.890913 |
| F2 | C21 | 1.338797 |
| O3 | C22 | 1.414810 |
| O3 | C16 | 1.345853 |
| O4 | C24 | 1.362671 |
| O4 | C19 | 1.358332 |
| C5 | H31 | 1.093519 |
| C5 | H30 | 1.095725 |
| C5 | C6 | 1.535276 |
| C6 | H32 | 1.095520 |
| C6 | H33 | 1.092439 |
| C6 | C10 | 1.533215 |
| C7 | C12 | 1.393051 |
| C7 | C11 | 1.397597 |
| C8 | H36 | 1.091382 |
| C8 | H34 | 1.090782 |
| C8 | H35 | 1.091265 |
| C9 | H38 | 1.091362 |
| C9 | H37 | 1.091096 |
| C9 | H39 | 1.091275 |
| C10 | H41 | 1.093603 |
| C10 | H40 | 1.092911 |
| C10 | C13 | 1.504406 |
| C11 | C14 | 1.382197 |
| C11 | H42 | 1.084121 |
| C12 | H43 | 1.084999 |
| C12 | C15 | 1.386938 |
| C13 | C17 | 1.392922 |
| C13 | C18 | 1.388815 |
| C14 | H44 | 1.082493 |
| C14 | C16 | 1.394121 |
| C15 | H45 | 1.081322 |
| C15 | C16 | 1.392977 |
| C17 | H46 | 1.083476 |
| C17 | C19 | 1.381935 |
| C18 | C20 | 1.389688 |
| C18 | H47 | 1.082816 |
| C19 | C21 | 1.390026 |
| C20 | C21 | 1.375977 |
| C20 | H48 | 1.081944 |
| C22 | C23 | 1.517163 |
| C22 | H50 | 1.094039 |
| C22 | H49 | 1.090455 |
| C23 | H51 | 1.089686 |
| C23 | H53 | 1.090548 |
| C23 | H52 | 1.089694 |
| C24 | C26 | 1.390344 |
| C24 | C25 | 1.387506 |
| C25 | C27 | 1.388495 |
| C25 | H54 | 1.082205 |
| C26 | C28 | 1.383532 |
| C26 | H55 | 1.082206 |
| C27 | H56 | 1.082127 |
| C27 | C29 | 1.385099 |
| C28 | C29 | 1.388560 |
| C28 | H57 | 1.082209 |
| C29 | H58 | 1.081490 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04618674 | Eh |
| Nuclear Repulsion | 3040.58195487 | Eh |
| Electronic Energy | -4550.62814161 | Eh |
| One Electron Energy | -8110.96178337 | Eh |
| Two Electron Energy | 3560.33364176 | Eh |
| Potential Energy | -3014.00088316 | Eh |
| Kinetic Energy | 1503.95469642 | Eh |
| Virial Ratio | 2.00405032 | |
| Dispersion correction | -0.036165521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.74899 | 20.46722 | -0.28177 |
| y | 9.16266 | -9.67592 | -0.51326 |
| z | 4.56057 | -4.46207 | 0.09850 |
| μ [Debye] | 1.50918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04618674 | Eh |
| Final Single Point Energy | -1510.08235226 | |
| Nuclear Repulsion | 3040.58195487 | Eh |
| Dispersion correction | -0.036165521 | Eh |
Report data
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