GENERAL INFO
| Title: | Silafluofen_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404589 |
| 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 | 1.883391 |
| Si1 | C7 | 1.882944 |
| Si1 | C9 | 1.882571 |
| Si1 | C5 | 1.903492 |
| F2 | C21 | 1.339790 |
| O3 | C22 | 1.422077 |
| O3 | C16 | 1.345594 |
| O4 | C24 | 1.366677 |
| O4 | C19 | 1.363239 |
| C5 | H30 | 1.095145 |
| C5 | C6 | 1.528164 |
| C5 | H31 | 1.096185 |
| C6 | H33 | 1.094143 |
| C6 | C10 | 1.530300 |
| C6 | H32 | 1.094773 |
| C7 | C11 | 1.393397 |
| C7 | C12 | 1.400697 |
| C8 | H36 | 1.092457 |
| C8 | H34 | 1.091933 |
| C8 | H35 | 1.092697 |
| C9 | H37 | 1.091907 |
| C9 | H39 | 1.092050 |
| C9 | H38 | 1.092800 |
| C10 | H40 | 1.092898 |
| C10 | H41 | 1.093208 |
| C10 | C13 | 1.502309 |
| C11 | H42 | 1.084214 |
| C11 | C14 | 1.390381 |
| C12 | H43 | 1.085070 |
| C12 | C15 | 1.382768 |
| C13 | C17 | 1.393369 |
| C13 | C18 | 1.390945 |
| C14 | C16 | 1.392558 |
| C14 | H44 | 1.081500 |
| C15 | H45 | 1.083511 |
| C15 | C16 | 1.397789 |
| C17 | H46 | 1.085445 |
| C17 | C19 | 1.385215 |
| C18 | C20 | 1.388495 |
| C18 | H47 | 1.082899 |
| C19 | C21 | 1.387670 |
| C20 | H48 | 1.082574 |
| C20 | C21 | 1.377782 |
| C22 | H50 | 1.090300 |
| C22 | C23 | 1.514001 |
| C22 | H49 | 1.094278 |
| C23 | H52 | 1.090646 |
| C23 | H53 | 1.090961 |
| C23 | H51 | 1.090037 |
| C24 | C26 | 1.390104 |
| C24 | C25 | 1.389260 |
| C25 | C27 | 1.388863 |
| C25 | H54 | 1.082090 |
| C26 | H55 | 1.083052 |
| C26 | C28 | 1.385745 |
| C27 | C29 | 1.387087 |
| C27 | H56 | 1.082473 |
| C28 | H57 | 1.082555 |
| C28 | C29 | 1.388639 |
| C29 | H58 | 1.081983 |
Solvation input
| CPCM Dielectric | -0.02389834Eh |
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 | -1510.06763484 | Eh |
| Nuclear Repulsion | 2990.98292918 | Eh |
| Electronic Energy | -4501.05056402 | Eh |
| One Electron Energy | -8012.45814192 | Eh |
| Two Electron Energy | 3511.40757789 | Eh |
| Potential Energy | -3013.97791497 | Eh |
| Kinetic Energy | 1503.91028013 | Eh |
| Virial Ratio | 2.00409423 | |
| Dispersion correction | -0.034963394 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.50593 | 20.52766 | -0.97827 |
| y | 27.29817 | -26.62569 | 0.67248 |
| z | -1.07909 | 0.75429 | -0.32480 |
| μ [Debye] | 3.12830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06763484 | Eh |
| Final Single Point Energy | -1510.10259823 | |
| CPCM Dielectric | -0.02389834 | Eh |
| Nuclear Repulsion | 2990.98292918 | Eh |
| Dispersion correction | -0.034963394 | Eh |
Report data
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