GENERAL INFO
| Title: | Silafluofen_CONF370_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404548 |
| 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 | 1.897740 |
| Si1 | C8 | 1.885637 |
| Si1 | C9 | 1.883627 |
| Si1 | C7 | 1.885138 |
| F2 | C21 | 1.340408 |
| O3 | C16 | 1.345764 |
| O3 | C22 | 1.421460 |
| O4 | C19 | 1.362322 |
| O4 | C24 | 1.371254 |
| C5 | H31 | 1.096264 |
| C5 | H30 | 1.095442 |
| C5 | C6 | 1.530100 |
| C6 | H32 | 1.093762 |
| C6 | H33 | 1.094883 |
| C6 | C10 | 1.532752 |
| C7 | C11 | 1.401442 |
| C7 | C12 | 1.392878 |
| C8 | H34 | 1.092384 |
| C8 | H36 | 1.092543 |
| C8 | H35 | 1.092283 |
| C9 | H39 | 1.092961 |
| C9 | H37 | 1.092373 |
| C9 | H38 | 1.091624 |
| C10 | C13 | 1.502849 |
| C10 | H41 | 1.092949 |
| C10 | H40 | 1.092537 |
| C11 | C14 | 1.381394 |
| C11 | H42 | 1.085127 |
| C12 | C15 | 1.391995 |
| C12 | H43 | 1.083891 |
| C13 | C18 | 1.393096 |
| C13 | C17 | 1.390410 |
| C14 | C16 | 1.397462 |
| C14 | H44 | 1.083637 |
| C15 | C16 | 1.391947 |
| C15 | H45 | 1.082013 |
| C17 | H46 | 1.082707 |
| C17 | C19 | 1.386493 |
| C18 | H47 | 1.083210 |
| C18 | C20 | 1.387444 |
| C19 | C21 | 1.385657 |
| C20 | H48 | 1.082689 |
| C20 | C21 | 1.379208 |
| C22 | C23 | 1.508307 |
| C22 | H49 | 1.095324 |
| C22 | H50 | 1.095328 |
| C23 | H51 | 1.090160 |
| C23 | H53 | 1.090530 |
| C23 | H52 | 1.090596 |
| C24 | C25 | 1.386466 |
| C24 | C26 | 1.389981 |
| C25 | C27 | 1.388476 |
| C25 | H54 | 1.082876 |
| C26 | C28 | 1.386988 |
| C26 | H55 | 1.083070 |
| C27 | C29 | 1.387604 |
| C27 | H56 | 1.082436 |
| C28 | H57 | 1.082409 |
| C28 | C29 | 1.389188 |
| C29 | H58 | 1.082207 |
Solvation input
| CPCM Dielectric | -0.02369374Eh |
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 | -1510.06882930 | Eh |
| Nuclear Repulsion | 2887.59003700 | Eh |
| Electronic Energy | -4397.65886631 | Eh |
| One Electron Energy | -7804.99725064 | Eh |
| Two Electron Energy | 3407.33838434 | Eh |
| Potential Energy | -3013.97551186 | Eh |
| Kinetic Energy | 1503.90668256 | Eh |
| Virial Ratio | 2.00409743 | |
| Dispersion correction | -0.032716636 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.26814 | 9.86844 | -0.39970 |
| y | 32.59533 | -31.30020 | 1.29513 |
| z | 9.96092 | -9.84345 | 0.11747 |
| μ [Debye] | 3.45808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0688293 | Eh |
| Final Single Point Energy | -1510.10154594 | |
| CPCM Dielectric | -0.02369374 | Eh |
| Nuclear Repulsion | 2887.590037 | Eh |
| Dispersion correction | -0.032716636 | Eh |
Report data
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