GENERAL INFO
| Title: | Silafluofen_CONF348_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407272 |
| 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 | 1.881276 |
| Si1 | C7 | 1.881875 |
| Si1 | C9 | 1.883616 |
| Si1 | C5 | 1.887870 |
| F2 | C21 | 1.340570 |
| O3 | C22 | 1.424442 |
| O3 | C16 | 1.351962 |
| O4 | C24 | 1.374716 |
| O4 | C19 | 1.368549 |
| C5 | H31 | 1.094895 |
| C5 | C6 | 1.525935 |
| C5 | H30 | 1.096329 |
| C6 | C10 | 1.536498 |
| C6 | H32 | 1.093673 |
| C6 | H33 | 1.094395 |
| C7 | C12 | 1.397778 |
| C7 | C11 | 1.395711 |
| C8 | H36 | 1.091777 |
| C8 | H34 | 1.091562 |
| C8 | H35 | 1.091838 |
| C9 | H38 | 1.092111 |
| C9 | H37 | 1.091665 |
| C9 | H39 | 1.092068 |
| C10 | H41 | 1.092900 |
| C10 | C13 | 1.501145 |
| C10 | H40 | 1.092173 |
| C11 | H42 | 1.084931 |
| C11 | C14 | 1.388352 |
| C12 | H43 | 1.084010 |
| C12 | C15 | 1.385013 |
| C13 | C17 | 1.392386 |
| C13 | C18 | 1.392340 |
| C14 | H44 | 1.081387 |
| C14 | C16 | 1.393907 |
| C15 | H45 | 1.083383 |
| C15 | C16 | 1.395335 |
| C17 | H46 | 1.083750 |
| C17 | C19 | 1.385908 |
| C18 | H47 | 1.082808 |
| C18 | C20 | 1.387495 |
| C19 | C21 | 1.386379 |
| C20 | H48 | 1.082372 |
| C20 | C21 | 1.378514 |
| C22 | H50 | 1.089643 |
| C22 | C23 | 1.513950 |
| C22 | H49 | 1.093744 |
| C23 | H51 | 1.090356 |
| C23 | H52 | 1.089945 |
| C23 | H53 | 1.090271 |
| C24 | C26 | 1.388051 |
| C24 | C25 | 1.389785 |
| C25 | C27 | 1.388188 |
| C25 | H54 | 1.082614 |
| C26 | C28 | 1.387844 |
| C26 | H55 | 1.082666 |
| C27 | C29 | 1.388442 |
| C27 | H56 | 1.082805 |
| C28 | C29 | 1.388525 |
| C28 | H57 | 1.082168 |
| C29 | H58 | 1.082418 |
Solvation input
| CPCM Dielectric | -0.02822962Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05281900 | Eh |
| Nuclear Repulsion | 2904.07595050 | Eh |
| Electronic Energy | -4414.12876950 | Eh |
| One Electron Energy | -7838.31230032 | Eh |
| Two Electron Energy | 3424.18353082 | Eh |
| Potential Energy | -3013.96119572 | Eh |
| Kinetic Energy | 1503.90837672 | Eh |
| Virial Ratio | 2.00408565 | |
| Dispersion correction | -0.032561960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.37145 | 14.53866 | -0.83279 |
| y | 33.52765 | -32.16685 | 1.36080 |
| z | -4.26506 | 3.21656 | -1.04850 |
| μ [Debye] | 4.85255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.052819 | Eh |
| Final Single Point Energy | -1510.08538096 | |
| CPCM Dielectric | -0.02822962 | Eh |
| Nuclear Repulsion | 2904.0759505 | Eh |
| Dispersion correction | -0.032561960 | Eh |
Report data
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