GENERAL INFO
| Title: | Silafluofen_CONF358_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404377 |
| 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 | 1.881989 |
| Si1 | C9 | 1.881367 |
| Si1 | C7 | 1.882922 |
| Si1 | C5 | 1.890727 |
| F2 | C21 | 1.341253 |
| O3 | C16 | 1.349561 |
| O3 | C22 | 1.423324 |
| O4 | C24 | 1.372911 |
| O4 | C19 | 1.365724 |
| C5 | C6 | 1.525528 |
| C5 | H30 | 1.096054 |
| C5 | H31 | 1.095468 |
| C6 | C10 | 1.531074 |
| C6 | H32 | 1.094625 |
| C6 | H33 | 1.094545 |
| C7 | C11 | 1.398312 |
| C7 | C12 | 1.395158 |
| C8 | H35 | 1.092081 |
| C8 | H36 | 1.091720 |
| C8 | H34 | 1.092061 |
| C9 | H39 | 1.091463 |
| C9 | H38 | 1.091686 |
| C9 | H37 | 1.092151 |
| C10 | H40 | 1.093274 |
| C10 | H41 | 1.092377 |
| C10 | C13 | 1.501398 |
| C11 | H42 | 1.083897 |
| C11 | C14 | 1.383991 |
| C12 | H43 | 1.085154 |
| C12 | C15 | 1.389682 |
| C13 | C17 | 1.392653 |
| C13 | C18 | 1.391149 |
| C14 | H44 | 1.083341 |
| C14 | C16 | 1.395300 |
| C15 | H45 | 1.081583 |
| C15 | C16 | 1.393251 |
| C17 | H46 | 1.084162 |
| C17 | C19 | 1.385096 |
| C18 | H47 | 1.082722 |
| C18 | C20 | 1.388844 |
| C19 | C21 | 1.387469 |
| C20 | H48 | 1.082379 |
| C20 | C21 | 1.377811 |
| C22 | C23 | 1.507811 |
| C22 | H49 | 1.094708 |
| C22 | H50 | 1.094746 |
| C23 | H53 | 1.089607 |
| C23 | H52 | 1.090284 |
| C23 | H51 | 1.090488 |
| C24 | C25 | 1.388208 |
| C24 | C26 | 1.389541 |
| C25 | H54 | 1.082622 |
| C25 | C27 | 1.386726 |
| C26 | C28 | 1.388356 |
| C26 | H55 | 1.082419 |
| C27 | H56 | 1.082050 |
| C27 | C29 | 1.388344 |
| C28 | H57 | 1.082109 |
| C28 | C29 | 1.388365 |
| C29 | H58 | 1.081857 |
Solvation input
| CPCM Dielectric | -0.02747669Eh |
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 | -1510.05544988 | Eh |
| Nuclear Repulsion | 2864.65900891 | Eh |
| Electronic Energy | -4374.71445879 | Eh |
| One Electron Energy | -7759.36151749 | Eh |
| Two Electron Energy | 3384.64705870 | Eh |
| Potential Energy | -3013.97229527 | Eh |
| Kinetic Energy | 1503.91684539 | Eh |
| Virial Ratio | 2.00408174 | |
| Dispersion correction | -0.030372732 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.95719 | 15.27715 | -0.68004 |
| y | 29.08893 | -28.20620 | 0.88273 |
| z | 14.43828 | -13.08361 | 1.35467 |
| μ [Debye] | 4.45852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05544988 | Eh |
| Final Single Point Energy | -1510.08582261 | |
| CPCM Dielectric | -0.02747669 | Eh |
| Nuclear Repulsion | 2864.65900891 | Eh |
| Dispersion correction | -0.030372732 | Eh |
Report data
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