GENERAL INFO
| Title: | Silafluofen_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408832 |
| 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 | 1.890604 |
| Si1 | C8 | 1.885536 |
| Si1 | C7 | 1.880721 |
| Si1 | C9 | 1.886586 |
| F2 | C21 | 1.338853 |
| O3 | C22 | 1.416476 |
| O3 | C16 | 1.342864 |
| O4 | C24 | 1.368093 |
| O4 | C19 | 1.353283 |
| C5 | C6 | 1.532729 |
| C5 | H30 | 1.094157 |
| C5 | H31 | 1.094985 |
| C6 | C10 | 1.537051 |
| C6 | H32 | 1.092657 |
| C6 | H33 | 1.095523 |
| C7 | C12 | 1.394269 |
| C7 | C11 | 1.399708 |
| C8 | H34 | 1.091056 |
| C8 | H35 | 1.091183 |
| C8 | H36 | 1.091448 |
| C9 | H37 | 1.091041 |
| C9 | H39 | 1.090776 |
| C9 | H38 | 1.091499 |
| C10 | H41 | 1.092819 |
| C10 | H40 | 1.093183 |
| C10 | C13 | 1.502646 |
| C11 | H42 | 1.084201 |
| C11 | C14 | 1.382001 |
| C12 | H43 | 1.084599 |
| C12 | C15 | 1.388468 |
| C13 | C17 | 1.393514 |
| C13 | C18 | 1.387731 |
| C14 | C16 | 1.396208 |
| C14 | H44 | 1.082559 |
| C15 | C16 | 1.392969 |
| C15 | H45 | 1.081036 |
| C17 | H46 | 1.083005 |
| C17 | C19 | 1.384153 |
| C18 | H47 | 1.082566 |
| C18 | C20 | 1.389827 |
| C19 | C21 | 1.392619 |
| C20 | H48 | 1.081983 |
| C20 | C21 | 1.374945 |
| C22 | H50 | 1.090694 |
| C22 | C23 | 1.516714 |
| C22 | H49 | 1.094651 |
| C23 | H51 | 1.089688 |
| C23 | H52 | 1.090532 |
| C23 | H53 | 1.089687 |
| C24 | C26 | 1.387896 |
| C24 | C25 | 1.388927 |
| C25 | C27 | 1.386402 |
| C25 | H54 | 1.081869 |
| C26 | C28 | 1.385877 |
| C26 | H55 | 1.082110 |
| C27 | H56 | 1.081917 |
| C27 | C29 | 1.386906 |
| C28 | H57 | 1.082077 |
| C28 | C29 | 1.386849 |
| C29 | H58 | 1.081637 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04694298 | Eh |
| Nuclear Repulsion | 3074.45190347 | Eh |
| Electronic Energy | -4584.49884646 | Eh |
| One Electron Energy | -8178.28398093 | Eh |
| Two Electron Energy | 3593.78513447 | Eh |
| Potential Energy | -3013.99302582 | Eh |
| Kinetic Energy | 1503.94608283 | Eh |
| Virial Ratio | 2.00405657 | |
| Dispersion correction | -0.037538214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.24152 | 18.89551 | -0.34601 |
| y | 10.35988 | -10.63020 | -0.27032 |
| z | 8.76460 | -8.47325 | 0.29136 |
| μ [Debye] | 1.33943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04694298 | Eh |
| Final Single Point Energy | -1510.0844812 | |
| Nuclear Repulsion | 3074.45190347 | Eh |
| Dispersion correction | -0.037538214 | Eh |
Report data
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