GENERAL INFO
| Title: | Silafluofen_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404463 |
| 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 | 1.882067 |
| Si1 | C7 | 1.884098 |
| Si1 | C9 | 1.882733 |
| Si1 | C5 | 1.893430 |
| F2 | C21 | 1.340561 |
| O3 | C16 | 1.346243 |
| O3 | C22 | 1.421485 |
| O4 | C24 | 1.367659 |
| O4 | C19 | 1.364332 |
| C5 | H31 | 1.095339 |
| C5 | H30 | 1.096283 |
| C5 | C6 | 1.529133 |
| C6 | H32 | 1.093940 |
| C6 | H33 | 1.093059 |
| C6 | C10 | 1.529857 |
| C7 | C12 | 1.395264 |
| C7 | C11 | 1.399644 |
| C8 | H34 | 1.092008 |
| C8 | H35 | 1.091886 |
| C8 | H36 | 1.092581 |
| C9 | H39 | 1.092142 |
| C9 | H38 | 1.092160 |
| C9 | H37 | 1.092650 |
| C10 | C13 | 1.505777 |
| C10 | H41 | 1.094516 |
| C10 | H40 | 1.092834 |
| C11 | H42 | 1.084317 |
| C11 | C14 | 1.383075 |
| C12 | H43 | 1.084458 |
| C12 | C15 | 1.389979 |
| C13 | C18 | 1.390294 |
| C13 | C17 | 1.394989 |
| C14 | H44 | 1.083433 |
| C14 | C16 | 1.395969 |
| C15 | C16 | 1.393027 |
| C15 | H45 | 1.081694 |
| C17 | H46 | 1.083990 |
| C17 | C19 | 1.382987 |
| C18 | H47 | 1.082865 |
| C18 | C20 | 1.389543 |
| C19 | C21 | 1.390371 |
| C20 | H48 | 1.082611 |
| C20 | C21 | 1.375854 |
| C22 | C23 | 1.514200 |
| C22 | H49 | 1.094147 |
| C22 | H50 | 1.090230 |
| C23 | H51 | 1.090944 |
| C23 | H52 | 1.090336 |
| C23 | H53 | 1.090669 |
| C24 | C26 | 1.390034 |
| C24 | C25 | 1.388018 |
| C25 | H54 | 1.082843 |
| C25 | C27 | 1.388942 |
| C26 | C28 | 1.385674 |
| C26 | H55 | 1.083090 |
| C27 | H56 | 1.082406 |
| C27 | C29 | 1.386623 |
| C28 | C29 | 1.389249 |
| C28 | H57 | 1.082519 |
| C29 | H58 | 1.081900 |
Solvation input
| CPCM Dielectric | -0.02514580Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.06898579 | Eh |
| Nuclear Repulsion | 3003.51864885 | Eh |
| Electronic Energy | -4513.58763463 | Eh |
| One Electron Energy | -8038.21832746 | Eh |
| Two Electron Energy | 3524.63069283 | Eh |
| Potential Energy | -3013.97684896 | Eh |
| Kinetic Energy | 1503.90786318 | Eh |
| Virial Ratio | 2.00409674 | |
| Dispersion correction | -0.034703532 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.07231 | 19.17784 | -0.89446 |
| y | 24.27786 | -23.85778 | 0.42007 |
| z | -1.48228 | 0.91792 | -0.56436 |
| μ [Debye] | 2.89255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06898579 | Eh |
| Final Single Point Energy | -1510.10368932 | |
| CPCM Dielectric | -0.0251458 | Eh |
| Nuclear Repulsion | 3003.51864885 | Eh |
| Dispersion correction | -0.034703532 | Eh |
Report data
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