GENERAL INFO
| Title: | Silafluofen_CONF207_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408561 |
| 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 | C7 | 1.882813 |
| Si1 | C9 | 1.882727 |
| Si1 | C5 | 1.887539 |
| Si1 | C8 | 1.880674 |
| F2 | C21 | 1.342307 |
| O3 | C16 | 1.349261 |
| O3 | C22 | 1.423033 |
| O4 | C19 | 1.363526 |
| O4 | C24 | 1.375553 |
| C5 | C6 | 1.536619 |
| C5 | H30 | 1.093371 |
| C5 | H31 | 1.096201 |
| C6 | C10 | 1.531985 |
| C6 | H32 | 1.091755 |
| C6 | H33 | 1.095778 |
| C7 | C12 | 1.401147 |
| C7 | C11 | 1.392870 |
| C8 | H36 | 1.091604 |
| C8 | H34 | 1.091765 |
| C8 | H35 | 1.091986 |
| C9 | H39 | 1.091610 |
| C9 | H37 | 1.092064 |
| C9 | H38 | 1.092042 |
| C10 | C13 | 1.504143 |
| C10 | H40 | 1.093116 |
| C10 | H41 | 1.092335 |
| C11 | H42 | 1.084220 |
| C11 | C14 | 1.392114 |
| C12 | H43 | 1.085051 |
| C12 | C15 | 1.381300 |
| C13 | C18 | 1.390130 |
| C13 | C17 | 1.394621 |
| C14 | H44 | 1.081723 |
| C14 | C16 | 1.391630 |
| C15 | H45 | 1.083514 |
| C15 | C16 | 1.396458 |
| C17 | C19 | 1.384224 |
| C17 | H46 | 1.084251 |
| C18 | C20 | 1.390787 |
| C18 | H47 | 1.082517 |
| C19 | C21 | 1.389201 |
| C20 | H48 | 1.082457 |
| C20 | C21 | 1.375403 |
| C22 | H49 | 1.093485 |
| C22 | H50 | 1.094386 |
| C22 | C23 | 1.507916 |
| C23 | H51 | 1.090115 |
| C23 | H52 | 1.089851 |
| C23 | H53 | 1.089818 |
| C24 | C26 | 1.385719 |
| C24 | C25 | 1.388898 |
| C25 | H54 | 1.082898 |
| C25 | C27 | 1.386627 |
| C26 | H55 | 1.082703 |
| C26 | C28 | 1.388944 |
| C27 | H56 | 1.081940 |
| C27 | C29 | 1.389370 |
| C28 | C29 | 1.387334 |
| C28 | H57 | 1.082069 |
| C29 | H58 | 1.081735 |
Solvation input
| CPCM Dielectric | -0.03106110Eh |
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 | -1510.05274799 | Eh |
| Nuclear Repulsion | 3051.38352518 | Eh |
| Electronic Energy | -4561.43627317 | Eh |
| One Electron Energy | -8134.53514753 | Eh |
| Two Electron Energy | 3573.09887436 | Eh |
| Potential Energy | -3013.97938946 | Eh |
| Kinetic Energy | 1503.92664146 | Eh |
| Virial Ratio | 2.00407341 | |
| Dispersion correction | -0.035876654 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.53745 | 15.19416 | -0.34329 |
| y | -8.05777 | 6.33952 | -1.71824 |
| z | 15.50833 | -15.17645 | 0.33188 |
| μ [Debye] | 4.53293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05274799 | Eh |
| Final Single Point Energy | -1510.08862465 | |
| CPCM Dielectric | -0.0310611 | Eh |
| Nuclear Repulsion | 3051.38352518 | Eh |
| Dispersion correction | -0.035876654 | Eh |
Report data
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