GENERAL INFO
| Title: | Silafluofen_CONF93_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444414 |
| 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 | 1.890319 |
| Si1 | C7 | 1.883299 |
| Si1 | C9 | 1.880910 |
| Si1 | C8 | 1.881464 |
| F2 | C21 | 1.341140 |
| O3 | C16 | 1.350690 |
| O3 | C22 | 1.424779 |
| O4 | C24 | 1.373557 |
| O4 | C19 | 1.368739 |
| C5 | H30 | 1.094827 |
| C5 | H31 | 1.096261 |
| C5 | C6 | 1.528066 |
| C6 | C10 | 1.531683 |
| C6 | H32 | 1.092916 |
| C6 | H33 | 1.095496 |
| C7 | C12 | 1.394084 |
| C7 | C11 | 1.400025 |
| C8 | H35 | 1.091654 |
| C8 | H36 | 1.091686 |
| C8 | H34 | 1.092123 |
| C9 | H39 | 1.091787 |
| C9 | H38 | 1.091584 |
| C9 | H37 | 1.091982 |
| C10 | H40 | 1.093136 |
| C10 | H41 | 1.092535 |
| C10 | C13 | 1.503426 |
| C11 | H42 | 1.084529 |
| C11 | C14 | 1.383168 |
| C12 | H43 | 1.084280 |
| C12 | C15 | 1.390478 |
| C13 | C17 | 1.395372 |
| C13 | C18 | 1.390282 |
| C14 | C16 | 1.396488 |
| C14 | H44 | 1.083579 |
| C15 | H45 | 1.081511 |
| C15 | C16 | 1.392446 |
| C17 | H46 | 1.084182 |
| C17 | C19 | 1.382695 |
| C18 | C20 | 1.390175 |
| C18 | H47 | 1.082578 |
| C19 | C21 | 1.389970 |
| C20 | H48 | 1.082352 |
| C20 | C21 | 1.375767 |
| C22 | H50 | 1.089726 |
| C22 | C23 | 1.513705 |
| C22 | H49 | 1.093537 |
| C23 | H52 | 1.090070 |
| C23 | H53 | 1.090594 |
| C23 | H51 | 1.090036 |
| C24 | C25 | 1.388686 |
| C24 | C26 | 1.387800 |
| C25 | H54 | 1.082720 |
| C25 | C27 | 1.386295 |
| C26 | C28 | 1.389026 |
| C26 | H55 | 1.083027 |
| C27 | H56 | 1.082133 |
| C27 | C29 | 1.389264 |
| C28 | C29 | 1.387423 |
| C28 | H57 | 1.082218 |
| C29 | H58 | 1.081668 |
Solvation input
| CPCM Dielectric | -0.02772270Eh |
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 | -1510.05343779 | Eh |
| Nuclear Repulsion | 2989.16384080 | Eh |
| Electronic Energy | -4499.21727859 | Eh |
| One Electron Energy | -8009.46102366 | Eh |
| Two Electron Energy | 3510.24374506 | Eh |
| Potential Energy | -3013.96553517 | Eh |
| Kinetic Energy | 1503.91209738 | Eh |
| Virial Ratio | 2.00408358 | |
| Dispersion correction | -0.034371779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.39997 | 18.53995 | -0.86002 |
| y | 16.80724 | -16.58848 | 0.21876 |
| z | 13.48147 | -12.60576 | 0.87571 |
| μ [Debye] | 3.16897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05343779 | Eh |
| Final Single Point Energy | -1510.08780957 | |
| CPCM Dielectric | -0.0277227 | Eh |
| Nuclear Repulsion | 2989.1638408 | Eh |
| Dispersion correction | -0.034371779 | Eh |
Report data
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