GENERAL INFO
| Title: | Silafluofen_CONF322_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444493 |
| 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 | C9 | 1.880323 |
| Si1 | C8 | 1.880072 |
| Si1 | C7 | 1.883153 |
| Si1 | C5 | 1.888026 |
| F2 | C21 | 1.341205 |
| O3 | C16 | 1.349839 |
| O3 | C22 | 1.423675 |
| O4 | C24 | 1.373114 |
| O4 | C19 | 1.369656 |
| C5 | C6 | 1.534010 |
| C5 | H30 | 1.093725 |
| C5 | H31 | 1.096476 |
| C6 | H33 | 1.095592 |
| C6 | H32 | 1.092170 |
| C6 | C10 | 1.532095 |
| C7 | C12 | 1.400750 |
| C7 | C11 | 1.393030 |
| C8 | H35 | 1.091667 |
| C8 | H36 | 1.092085 |
| C8 | H34 | 1.091755 |
| C9 | H39 | 1.091882 |
| C9 | H38 | 1.091544 |
| C9 | H37 | 1.092066 |
| C10 | C13 | 1.504208 |
| C10 | H41 | 1.092388 |
| C10 | H40 | 1.092955 |
| C11 | C14 | 1.391819 |
| C11 | H42 | 1.084253 |
| C12 | H43 | 1.085139 |
| C12 | C15 | 1.382150 |
| C13 | C17 | 1.391597 |
| C13 | C18 | 1.394231 |
| C14 | H44 | 1.081505 |
| C14 | C16 | 1.391535 |
| C15 | C16 | 1.396502 |
| C15 | H45 | 1.083754 |
| C17 | C19 | 1.386479 |
| C17 | H46 | 1.083632 |
| C18 | H47 | 1.082995 |
| C18 | C20 | 1.386621 |
| C19 | C21 | 1.386729 |
| C20 | H48 | 1.082766 |
| C20 | C21 | 1.378902 |
| C22 | C23 | 1.507818 |
| C22 | H50 | 1.094672 |
| C22 | H49 | 1.094965 |
| C23 | H52 | 1.090157 |
| C23 | H53 | 1.090197 |
| C23 | H51 | 1.089625 |
| C24 | C26 | 1.388872 |
| C24 | C25 | 1.387846 |
| C25 | H54 | 1.082518 |
| C25 | C27 | 1.388958 |
| C26 | H55 | 1.082637 |
| C26 | C28 | 1.386512 |
| C27 | C29 | 1.387520 |
| C27 | H56 | 1.082294 |
| C28 | H57 | 1.082077 |
| C28 | C29 | 1.389083 |
| C29 | H58 | 1.081601 |
Solvation input
| CPCM Dielectric | -0.02943104Eh |
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 | -1510.05362175 | Eh |
| Nuclear Repulsion | 2994.65977491 | Eh |
| Electronic Energy | -4504.71339665 | Eh |
| One Electron Energy | -8020.24182240 | Eh |
| Two Electron Energy | 3515.52842574 | Eh |
| Potential Energy | -3013.96456789 | Eh |
| Kinetic Energy | 1503.91094614 | Eh |
| Virial Ratio | 2.00408447 | |
| Dispersion correction | -0.034392914 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.29745 | 20.98352 | -1.31394 |
| y | 12.73335 | -12.58091 | 0.15244 |
| z | 9.45148 | -8.34434 | 1.10714 |
| μ [Debye] | 4.38445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05362175 | Eh |
| Final Single Point Energy | -1510.08801466 | |
| CPCM Dielectric | -0.02943104 | Eh |
| Nuclear Repulsion | 2994.65977491 | Eh |
| Dispersion correction | -0.034392914 | Eh |
Report data
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