GENERAL INFO
| Title: | Silafluofen_CONF82_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415275 |
| 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 | 1.884717 |
| Si1 | C9 | 1.882415 |
| Si1 | C8 | 1.883677 |
| Si1 | C5 | 1.901092 |
| F2 | C21 | 1.339934 |
| O3 | C16 | 1.348453 |
| O3 | C22 | 1.424369 |
| O4 | C24 | 1.370095 |
| O4 | C19 | 1.366975 |
| C5 | H30 | 1.094610 |
| C5 | C6 | 1.526276 |
| C5 | H31 | 1.095835 |
| C6 | C10 | 1.528994 |
| C6 | H33 | 1.093404 |
| C6 | H32 | 1.094401 |
| C7 | C11 | 1.394998 |
| C7 | C12 | 1.399321 |
| C8 | H34 | 1.092219 |
| C8 | H35 | 1.091569 |
| C8 | H36 | 1.092401 |
| C9 | H38 | 1.091611 |
| C9 | H37 | 1.091753 |
| C9 | H39 | 1.092262 |
| C10 | H40 | 1.092500 |
| C10 | H41 | 1.093664 |
| C10 | C13 | 1.500780 |
| C11 | H42 | 1.085063 |
| C11 | C14 | 1.390180 |
| C12 | H43 | 1.083992 |
| C12 | C15 | 1.384246 |
| C13 | C18 | 1.390748 |
| C13 | C17 | 1.393450 |
| C14 | H44 | 1.081538 |
| C14 | C16 | 1.394009 |
| C15 | H45 | 1.083447 |
| C15 | C16 | 1.395649 |
| C17 | H46 | 1.085754 |
| C17 | C19 | 1.383827 |
| C18 | C20 | 1.388436 |
| C18 | H47 | 1.082685 |
| C19 | C21 | 1.387604 |
| C20 | H48 | 1.082339 |
| C20 | C21 | 1.377745 |
| C22 | H49 | 1.094903 |
| C22 | C23 | 1.508368 |
| C22 | H50 | 1.094239 |
| C23 | H52 | 1.090275 |
| C23 | H53 | 1.089814 |
| C23 | H51 | 1.089450 |
| C24 | C26 | 1.390805 |
| C24 | C25 | 1.388438 |
| C25 | C27 | 1.390154 |
| C25 | H54 | 1.081582 |
| C26 | H55 | 1.082730 |
| C26 | C28 | 1.384829 |
| C27 | H56 | 1.082182 |
| C27 | C29 | 1.386266 |
| C28 | H57 | 1.082032 |
| C28 | C29 | 1.389469 |
| C29 | H58 | 1.081617 |
Solvation input
| CPCM Dielectric | -0.02834091Eh |
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 | -1510.05244382 | Eh |
| Nuclear Repulsion | 2975.58295668 | Eh |
| Electronic Energy | -4485.63540050 | Eh |
| One Electron Energy | -7981.95717123 | Eh |
| Two Electron Energy | 3496.32177073 | Eh |
| Potential Energy | -3013.97423480 | Eh |
| Kinetic Energy | 1503.92179098 | Eh |
| Virial Ratio | 2.00407644 | |
| Dispersion correction | -0.034602672 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.47801 | 17.53449 | -0.94353 |
| y | 26.87345 | -26.08125 | 0.79221 |
| z | 7.23022 | -6.77061 | 0.45961 |
| μ [Debye] | 3.34232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05244382 | Eh |
| Final Single Point Energy | -1510.08704649 | |
| CPCM Dielectric | -0.02834091 | Eh |
| Nuclear Repulsion | 2975.58295668 | Eh |
| Dispersion correction | -0.034602672 | Eh |
Report data
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