GENERAL INFO
| Title: | Silafluofen_CONF89_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444417 |
| 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 | 1.880540 |
| Si1 | C9 | 1.881801 |
| Si1 | C7 | 1.883310 |
| Si1 | C5 | 1.888979 |
| F2 | C21 | 1.341949 |
| O3 | C16 | 1.351628 |
| O3 | C22 | 1.424603 |
| O4 | C19 | 1.366997 |
| O4 | C24 | 1.373447 |
| C5 | H30 | 1.093932 |
| C5 | H31 | 1.095890 |
| C5 | C6 | 1.536111 |
| C6 | C10 | 1.534712 |
| C6 | H33 | 1.095347 |
| C6 | H32 | 1.091958 |
| C7 | C11 | 1.394733 |
| C7 | C12 | 1.399571 |
| C8 | H36 | 1.091541 |
| C8 | H34 | 1.092024 |
| C8 | H35 | 1.092025 |
| C9 | H37 | 1.092070 |
| C9 | H38 | 1.091494 |
| C9 | H39 | 1.092797 |
| C10 | H40 | 1.092689 |
| C10 | C13 | 1.502614 |
| C10 | H41 | 1.092457 |
| C11 | C14 | 1.389506 |
| C11 | H42 | 1.084472 |
| C12 | H43 | 1.084280 |
| C12 | C15 | 1.383708 |
| C13 | C18 | 1.394610 |
| C13 | C17 | 1.389811 |
| C14 | C16 | 1.392644 |
| C14 | H44 | 1.081395 |
| C15 | C16 | 1.395534 |
| C15 | H45 | 1.083403 |
| C17 | H46 | 1.083728 |
| C17 | C19 | 1.388957 |
| C18 | H47 | 1.082895 |
| C18 | C20 | 1.385188 |
| C19 | C21 | 1.384224 |
| C20 | H48 | 1.082355 |
| C20 | C21 | 1.379840 |
| C22 | C23 | 1.513349 |
| C22 | H50 | 1.089759 |
| C22 | H49 | 1.093722 |
| C23 | H52 | 1.089850 |
| C23 | H51 | 1.090405 |
| C23 | H53 | 1.090240 |
| C24 | C26 | 1.387709 |
| C24 | C25 | 1.389590 |
| C25 | H54 | 1.082311 |
| C25 | C27 | 1.387903 |
| C26 | H55 | 1.082591 |
| C26 | C28 | 1.387499 |
| C27 | H56 | 1.082646 |
| C27 | C29 | 1.388320 |
| C28 | H57 | 1.082093 |
| C28 | C29 | 1.388493 |
| C29 | H58 | 1.081622 |
Solvation input
| CPCM Dielectric | -0.02750860Eh |
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 | -1510.05054242 | Eh |
| Nuclear Repulsion | 3029.97306781 | Eh |
| Electronic Energy | -4540.02361024 | Eh |
| One Electron Energy | -8090.38221499 | Eh |
| Two Electron Energy | 3550.35860476 | Eh |
| Potential Energy | -3013.95987726 | Eh |
| Kinetic Energy | 1503.90933483 | Eh |
| Virial Ratio | 2.00408350 | |
| Dispersion correction | -0.036343367 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.47057 | 17.80368 | -0.66689 |
| y | 16.88939 | -16.51878 | 0.37061 |
| z | -2.61271 | 1.89585 | -0.71686 |
| μ [Debye] | 2.66099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05054242 | Eh |
| Final Single Point Energy | -1510.08688579 | |
| CPCM Dielectric | -0.0275086 | Eh |
| Nuclear Repulsion | 3029.97306781 | Eh |
| Dispersion correction | -0.036343367 | Eh |
Report data
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