GENERAL INFO
| Title: | Silafluofen_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444810 |
| 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 | 1.876188 |
| Si1 | C9 | 1.884836 |
| Si1 | C8 | 1.884426 |
| Si1 | C5 | 1.888701 |
| F2 | C21 | 1.339101 |
| O3 | C22 | 1.415111 |
| O3 | C16 | 1.345870 |
| O4 | C24 | 1.367668 |
| O4 | C19 | 1.356939 |
| C5 | H30 | 1.095656 |
| C5 | C6 | 1.533535 |
| C5 | H31 | 1.093500 |
| C6 | H32 | 1.095528 |
| C6 | C10 | 1.532812 |
| C6 | H33 | 1.092573 |
| C7 | C11 | 1.393421 |
| C7 | C12 | 1.396906 |
| C8 | H35 | 1.091205 |
| C8 | H36 | 1.090698 |
| C8 | H34 | 1.091395 |
| C9 | H38 | 1.091147 |
| C9 | H37 | 1.091255 |
| C9 | H39 | 1.091229 |
| C10 | H41 | 1.093428 |
| C10 | C13 | 1.504960 |
| C10 | H40 | 1.093020 |
| C11 | C14 | 1.386731 |
| C11 | H42 | 1.084849 |
| C12 | H43 | 1.084105 |
| C12 | C15 | 1.382504 |
| C13 | C17 | 1.393275 |
| C13 | C18 | 1.388292 |
| C14 | C16 | 1.392229 |
| C14 | H44 | 1.081222 |
| C15 | H45 | 1.082685 |
| C15 | C16 | 1.394125 |
| C17 | C19 | 1.384465 |
| C17 | H46 | 1.083566 |
| C18 | C20 | 1.389516 |
| C18 | H47 | 1.082653 |
| C19 | C21 | 1.390488 |
| C20 | H48 | 1.081990 |
| C20 | C21 | 1.375377 |
| C22 | H50 | 1.096739 |
| C22 | C23 | 1.510328 |
| C22 | H49 | 1.094011 |
| C23 | H53 | 1.089630 |
| C23 | H52 | 1.089876 |
| C23 | H51 | 1.089654 |
| C24 | C25 | 1.386257 |
| C24 | C26 | 1.389505 |
| C25 | H54 | 1.081849 |
| C25 | C27 | 1.387229 |
| C26 | C28 | 1.385812 |
| C26 | H55 | 1.082526 |
| C27 | H56 | 1.082027 |
| C27 | C29 | 1.386439 |
| C28 | C29 | 1.387899 |
| C28 | H57 | 1.082054 |
| C29 | H58 | 1.081584 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04972290 | Eh |
| Nuclear Repulsion | 3046.55500959 | Eh |
| Electronic Energy | -4556.60473249 | Eh |
| One Electron Energy | -8122.85200647 | Eh |
| Two Electron Energy | 3566.24727398 | Eh |
| Potential Energy | -3014.00632277 | Eh |
| Kinetic Energy | 1503.95659986 | Eh |
| Virial Ratio | 2.00405140 | |
| Dispersion correction | -0.036102160 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.49261 | 18.18264 | -0.30997 |
| y | 11.67326 | -11.90364 | -0.23038 |
| z | -3.64278 | 3.20311 | -0.43967 |
| μ [Debye] | 1.48748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0497229 | Eh |
| Final Single Point Energy | -1510.08582506 | |
| Nuclear Repulsion | 3046.55500959 | Eh |
| Dispersion correction | -0.036102160 | Eh |
Report data
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