GENERAL INFO
| Title: | Silafluofen_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444825 |
| 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 | 1.890149 |
| Si1 | C9 | 1.886102 |
| Si1 | C7 | 1.882067 |
| Si1 | C8 | 1.886522 |
| F2 | C21 | 1.336143 |
| O3 | C16 | 1.343422 |
| O3 | C22 | 1.413310 |
| O4 | C19 | 1.354069 |
| O4 | C24 | 1.364815 |
| C5 | H31 | 1.093961 |
| C5 | H30 | 1.095332 |
| C5 | C6 | 1.533237 |
| C6 | C10 | 1.535533 |
| C6 | H33 | 1.092508 |
| C6 | H32 | 1.095609 |
| C7 | C11 | 1.393589 |
| C7 | C12 | 1.401192 |
| C8 | H36 | 1.090916 |
| C8 | H34 | 1.091435 |
| C8 | H35 | 1.091197 |
| C9 | H39 | 1.091112 |
| C9 | H38 | 1.091217 |
| C9 | H37 | 1.090966 |
| C10 | H41 | 1.093426 |
| C10 | C13 | 1.503782 |
| C10 | H40 | 1.092928 |
| C11 | H42 | 1.084460 |
| C11 | C14 | 1.390296 |
| C12 | H43 | 1.084388 |
| C12 | C15 | 1.380480 |
| C13 | C17 | 1.393135 |
| C13 | C18 | 1.387314 |
| C14 | C16 | 1.392719 |
| C14 | H44 | 1.081624 |
| C15 | H45 | 1.082501 |
| C15 | C16 | 1.395737 |
| C17 | H46 | 1.083000 |
| C17 | C19 | 1.384004 |
| C18 | H47 | 1.082629 |
| C18 | C20 | 1.390516 |
| C19 | C21 | 1.392596 |
| C20 | H48 | 1.082017 |
| C20 | C21 | 1.375750 |
| C22 | C23 | 1.515926 |
| C22 | H50 | 1.095755 |
| C22 | H49 | 1.090400 |
| C23 | H51 | 1.090774 |
| C23 | H52 | 1.089534 |
| C23 | H53 | 1.088721 |
| C24 | C26 | 1.388806 |
| C24 | C25 | 1.389592 |
| C25 | C27 | 1.386485 |
| C25 | H54 | 1.081810 |
| C26 | H55 | 1.082133 |
| C26 | C28 | 1.385390 |
| C27 | H56 | 1.082358 |
| C27 | C29 | 1.386952 |
| C28 | H57 | 1.082098 |
| C28 | C29 | 1.387366 |
| C29 | H58 | 1.081643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04585177 | Eh |
| Nuclear Repulsion | 3073.87762327 | Eh |
| Electronic Energy | -4583.92347504 | Eh |
| One Electron Energy | -8177.23727344 | Eh |
| Two Electron Energy | 3593.31379840 | Eh |
| Potential Energy | -3013.99098830 | Eh |
| Kinetic Energy | 1503.94513653 | Eh |
| Virial Ratio | 2.00405647 | |
| Dispersion correction | -0.038129716 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.43325 | 16.18499 | -0.24826 |
| y | 21.59890 | -20.88291 | 0.71599 |
| z | -10.15274 | 9.44632 | -0.70642 |
| μ [Debye] | 2.63333 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04585177 | Eh |
| Final Single Point Energy | -1510.08398149 | |
| Nuclear Repulsion | 3073.87762327 | Eh |
| Dispersion correction | -0.038129716 | Eh |
Report data
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