GENERAL INFO
| Title: | Silafluofen_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404344 |
| 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 | 1.881918 |
| Si1 | C9 | 1.880769 |
| Si1 | C7 | 1.879915 |
| Si1 | C5 | 1.893407 |
| F2 | C21 | 1.341060 |
| O3 | C22 | 1.425761 |
| O3 | C16 | 1.353257 |
| O4 | C19 | 1.365361 |
| O4 | C24 | 1.375050 |
| C5 | C6 | 1.534496 |
| C5 | H30 | 1.095176 |
| C5 | H31 | 1.095076 |
| C6 | H33 | 1.095896 |
| C6 | H32 | 1.093794 |
| C6 | C10 | 1.531957 |
| C7 | C12 | 1.394690 |
| C7 | C11 | 1.398933 |
| C8 | H34 | 1.091572 |
| C8 | H35 | 1.091991 |
| C8 | H36 | 1.092070 |
| C9 | H37 | 1.091921 |
| C9 | H38 | 1.092287 |
| C9 | H39 | 1.091357 |
| C10 | H40 | 1.092839 |
| C10 | C13 | 1.500865 |
| C10 | H41 | 1.092151 |
| C11 | C14 | 1.383366 |
| C11 | H42 | 1.084701 |
| C12 | H43 | 1.084405 |
| C12 | C15 | 1.390038 |
| C13 | C18 | 1.391314 |
| C13 | C17 | 1.391921 |
| C14 | H44 | 1.083365 |
| C14 | C16 | 1.395658 |
| C15 | H45 | 1.082781 |
| C15 | C16 | 1.392295 |
| C17 | C19 | 1.385917 |
| C17 | H46 | 1.083980 |
| C18 | C20 | 1.387961 |
| C18 | H47 | 1.082742 |
| C19 | C21 | 1.388108 |
| C20 | C21 | 1.378127 |
| C20 | H48 | 1.082404 |
| C22 | C23 | 1.512301 |
| C22 | H50 | 1.089526 |
| C22 | H49 | 1.093865 |
| C23 | H53 | 1.090649 |
| C23 | H52 | 1.090173 |
| C23 | H51 | 1.090641 |
| C24 | C25 | 1.387322 |
| C24 | C26 | 1.389019 |
| C25 | H54 | 1.082210 |
| C25 | C27 | 1.387706 |
| C26 | H55 | 1.082405 |
| C26 | C28 | 1.388183 |
| C27 | H56 | 1.082032 |
| C27 | C29 | 1.388152 |
| C28 | H57 | 1.082188 |
| C28 | C29 | 1.388487 |
| C29 | H58 | 1.081723 |
Solvation input
| CPCM Dielectric | -0.02598590Eh |
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 | -1510.05088926 | Eh |
| Nuclear Repulsion | 3011.57291356 | Eh |
| Electronic Energy | -4521.62380282 | Eh |
| One Electron Energy | -8052.71492632 | Eh |
| Two Electron Energy | 3531.09112350 | Eh |
| Potential Energy | -3013.96683965 | Eh |
| Kinetic Energy | 1503.91595039 | Eh |
| Virial Ratio | 2.00407931 | |
| Dispersion correction | -0.036867358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.09267 | 19.40658 | -0.68610 |
| y | 20.22772 | -19.76856 | 0.45915 |
| z | 0.50948 | -0.12894 | 0.38054 |
| μ [Debye] | 2.31060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05088926 | Eh |
| Final Single Point Energy | -1510.08775662 | |
| CPCM Dielectric | -0.0259859 | Eh |
| Nuclear Repulsion | 3011.57291356 | Eh |
| Dispersion correction | -0.036867358 | Eh |
Report data
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