GENERAL INFO
| Title: | Silafluofen_CONF557_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404342 |
| 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 | C5 | 1.886547 |
| Si1 | C7 | 1.882615 |
| Si1 | C8 | 1.883551 |
| Si1 | C9 | 1.884732 |
| F2 | C21 | 1.340804 |
| O3 | C16 | 1.349408 |
| O3 | C22 | 1.423400 |
| O4 | C24 | 1.376621 |
| O4 | C19 | 1.368221 |
| C5 | H31 | 1.095250 |
| C5 | H30 | 1.094969 |
| C5 | C6 | 1.528969 |
| C6 | H32 | 1.093358 |
| C6 | C10 | 1.529422 |
| C6 | H33 | 1.093177 |
| C7 | C12 | 1.400675 |
| C7 | C11 | 1.393103 |
| C8 | H36 | 1.091772 |
| C8 | H35 | 1.092357 |
| C8 | H34 | 1.092065 |
| C9 | H39 | 1.092193 |
| C9 | H37 | 1.092436 |
| C9 | H38 | 1.091936 |
| C10 | C13 | 1.507496 |
| C10 | H41 | 1.094609 |
| C10 | H40 | 1.092788 |
| C11 | H42 | 1.084041 |
| C11 | C14 | 1.391769 |
| C12 | H43 | 1.084904 |
| C12 | C15 | 1.381913 |
| C13 | C18 | 1.392539 |
| C13 | C17 | 1.392278 |
| C14 | H44 | 1.081640 |
| C14 | C16 | 1.392009 |
| C15 | C16 | 1.396949 |
| C15 | H45 | 1.083360 |
| C17 | H46 | 1.083804 |
| C17 | C19 | 1.385467 |
| C18 | C20 | 1.387890 |
| C18 | H47 | 1.082821 |
| C19 | C21 | 1.386141 |
| C20 | H48 | 1.082363 |
| C20 | C21 | 1.378177 |
| C22 | H49 | 1.094577 |
| C22 | C23 | 1.508416 |
| C22 | H50 | 1.094647 |
| C23 | H52 | 1.090186 |
| C23 | H51 | 1.089561 |
| C23 | H53 | 1.090168 |
| C24 | C26 | 1.387158 |
| C24 | C25 | 1.390326 |
| C25 | C27 | 1.388294 |
| C25 | H54 | 1.083163 |
| C26 | C28 | 1.388093 |
| C26 | H55 | 1.082594 |
| C27 | H56 | 1.082672 |
| C27 | C29 | 1.388624 |
| C28 | C29 | 1.388086 |
| C28 | H57 | 1.082114 |
| C29 | H58 | 1.081738 |
Solvation input
| CPCM Dielectric | -0.02692486Eh |
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 | -1510.05289505 | Eh |
| Nuclear Repulsion | 2906.14214079 | Eh |
| Electronic Energy | -4416.19503583 | Eh |
| One Electron Energy | -7842.36423610 | Eh |
| Two Electron Energy | 3426.16920026 | Eh |
| Potential Energy | -3013.95574002 | Eh |
| Kinetic Energy | 1503.90284497 | Eh |
| Virial Ratio | 2.00408939 | |
| Dispersion correction | -0.032468757 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.58048 | 13.53068 | -1.04980 |
| y | 27.13192 | -26.74234 | 0.38958 |
| z | 6.20112 | -5.46492 | 0.73620 |
| μ [Debye] | 3.40624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05289505 | Eh |
| Final Single Point Energy | -1510.0853638 | |
| CPCM Dielectric | -0.02692486 | Eh |
| Nuclear Repulsion | 2906.14214079 | Eh |
| Dispersion correction | -0.032468757 | Eh |
Report data
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