GENERAL INFO
| Title: | Silafluofen_CONF187_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407316 |
| 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 | 1.884799 |
| Si1 | C9 | 1.881353 |
| Si1 | C5 | 1.887486 |
| Si1 | C8 | 1.882072 |
| F2 | C21 | 1.342784 |
| O3 | C16 | 1.350750 |
| O3 | C22 | 1.423664 |
| O4 | C24 | 1.373481 |
| O4 | C19 | 1.368676 |
| C5 | H30 | 1.095770 |
| C5 | H31 | 1.093609 |
| C5 | C6 | 1.535280 |
| C6 | H33 | 1.091844 |
| C6 | C10 | 1.533753 |
| C6 | H32 | 1.095605 |
| C7 | C11 | 1.399037 |
| C7 | C12 | 1.395571 |
| C8 | H34 | 1.092101 |
| C8 | H35 | 1.091639 |
| C8 | H36 | 1.091945 |
| C9 | H37 | 1.091717 |
| C9 | H38 | 1.091804 |
| C9 | H39 | 1.091835 |
| C10 | H41 | 1.092742 |
| C10 | H40 | 1.092395 |
| C10 | C13 | 1.503274 |
| C11 | C14 | 1.383866 |
| C11 | H42 | 1.084083 |
| C12 | H43 | 1.085040 |
| C12 | C15 | 1.389529 |
| C13 | C17 | 1.391727 |
| C13 | C18 | 1.393807 |
| C14 | H44 | 1.083409 |
| C14 | C16 | 1.394925 |
| C15 | H45 | 1.081601 |
| C15 | C16 | 1.393054 |
| C17 | C19 | 1.386274 |
| C17 | H46 | 1.083571 |
| C18 | H47 | 1.083098 |
| C18 | C20 | 1.386713 |
| C19 | C21 | 1.386178 |
| C20 | H48 | 1.082437 |
| C20 | C21 | 1.378352 |
| C22 | C23 | 1.508206 |
| C22 | H50 | 1.094694 |
| C22 | H49 | 1.094292 |
| C23 | H53 | 1.090121 |
| C23 | H51 | 1.089754 |
| C23 | H52 | 1.090204 |
| C24 | C25 | 1.388958 |
| C24 | C26 | 1.388155 |
| C25 | C27 | 1.386243 |
| C25 | H54 | 1.082860 |
| C26 | C28 | 1.389040 |
| C26 | H55 | 1.083009 |
| C27 | H56 | 1.082287 |
| C27 | C29 | 1.389196 |
| C28 | C29 | 1.387558 |
| C28 | H57 | 1.082273 |
| C29 | H58 | 1.081852 |
Solvation input
| CPCM Dielectric | -0.02642500Eh |
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 | -1510.05335368 | Eh |
| Nuclear Repulsion | 2945.42448948 | Eh |
| Electronic Energy | -4455.47784316 | Eh |
| One Electron Energy | -7921.83189514 | Eh |
| Two Electron Energy | 3466.35405199 | Eh |
| Potential Energy | -3013.95318811 | Eh |
| Kinetic Energy | 1503.89983443 | Eh |
| Virial Ratio | 2.00409171 | |
| Dispersion correction | -0.032808056 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.38993 | 19.24302 | -0.14691 |
| y | 6.07213 | -6.24840 | -0.17627 |
| z | 6.24274 | -6.86749 | -0.62474 |
| μ [Debye] | 1.69170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05335368 | Eh |
| Final Single Point Energy | -1510.08616173 | |
| CPCM Dielectric | -0.026425 | Eh |
| Nuclear Repulsion | 2945.42448948 | Eh |
| Dispersion correction | -0.032808056 | Eh |
Report data
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