GENERAL INFO
| Title: | Silafluofen_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404716 |
| 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 | 1.885348 |
| Si1 | C9 | 1.886317 |
| Si1 | C7 | 1.878388 |
| Si1 | C5 | 1.908165 |
| F2 | C21 | 1.335819 |
| O3 | C22 | 1.414521 |
| O3 | C16 | 1.340291 |
| O4 | C19 | 1.363815 |
| O4 | C24 | 1.367825 |
| C5 | H30 | 1.094743 |
| C5 | H31 | 1.095940 |
| C5 | C6 | 1.529662 |
| C6 | C10 | 1.530321 |
| C6 | H32 | 1.094465 |
| C6 | H33 | 1.092224 |
| C7 | C12 | 1.391133 |
| C7 | C11 | 1.401096 |
| C8 | H34 | 1.091324 |
| C8 | H35 | 1.090735 |
| C8 | H36 | 1.091626 |
| C9 | H39 | 1.091160 |
| C9 | H38 | 1.091326 |
| C9 | H37 | 1.091523 |
| C10 | C13 | 1.502105 |
| C10 | H40 | 1.093950 |
| C10 | H41 | 1.092640 |
| C11 | C14 | 1.378955 |
| C11 | H42 | 1.085309 |
| C12 | H43 | 1.084271 |
| C12 | C15 | 1.391263 |
| C13 | C17 | 1.392662 |
| C13 | C18 | 1.389615 |
| C14 | C16 | 1.397438 |
| C14 | H44 | 1.082568 |
| C15 | C16 | 1.392164 |
| C15 | H45 | 1.081425 |
| C17 | H46 | 1.083877 |
| C17 | C19 | 1.383385 |
| C18 | H47 | 1.083102 |
| C18 | C20 | 1.388049 |
| C19 | C21 | 1.389806 |
| C20 | H48 | 1.082030 |
| C20 | C21 | 1.378207 |
| C22 | C23 | 1.509764 |
| C22 | H50 | 1.096115 |
| C22 | H49 | 1.097126 |
| C23 | H52 | 1.089818 |
| C23 | H53 | 1.088777 |
| C23 | H51 | 1.089829 |
| C24 | C26 | 1.387541 |
| C24 | C25 | 1.387739 |
| C25 | H54 | 1.082318 |
| C25 | C27 | 1.385446 |
| C26 | H55 | 1.082824 |
| C26 | C28 | 1.387258 |
| C27 | H56 | 1.082245 |
| C27 | C29 | 1.388374 |
| C28 | H57 | 1.082189 |
| C28 | C29 | 1.386886 |
| C29 | H58 | 1.081643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04845938 | Eh |
| Nuclear Repulsion | 2987.24931477 | Eh |
| Electronic Energy | -4497.29777415 | Eh |
| One Electron Energy | -8003.96679467 | Eh |
| Two Electron Energy | 3506.66902052 | Eh |
| Potential Energy | -3014.00014277 | Eh |
| Kinetic Energy | 1503.95168339 | Eh |
| Virial Ratio | 2.00405384 | |
| Dispersion correction | -0.035197760 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.37544 | 20.05762 | -0.31781 |
| y | 18.28009 | -18.09829 | 0.18180 |
| z | 8.83285 | -8.72563 | 0.10722 |
| μ [Debye] | 0.96973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04845938 | Eh |
| Final Single Point Energy | -1510.08365714 | |
| Nuclear Repulsion | 2987.24931477 | Eh |
| Dispersion correction | -0.035197760 | Eh |
Report data
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