GENERAL INFO
| Title: | Silafluofen_CONF75_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444780 |
| 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 | 1.898582 |
| Si1 | C9 | 1.885535 |
| Si1 | C8 | 1.887090 |
| Si1 | C7 | 1.877870 |
| F2 | C21 | 1.333936 |
| O3 | C22 | 1.411180 |
| O3 | C16 | 1.344438 |
| O4 | C24 | 1.361897 |
| O4 | C19 | 1.363428 |
| C5 | H31 | 1.095286 |
| C5 | C6 | 1.530435 |
| C5 | H30 | 1.096360 |
| C6 | H33 | 1.094127 |
| C6 | H32 | 1.094800 |
| C6 | C10 | 1.534446 |
| C7 | C12 | 1.392261 |
| C7 | C11 | 1.400787 |
| C8 | H35 | 1.090803 |
| C8 | H36 | 1.091449 |
| C8 | H34 | 1.091438 |
| C9 | H39 | 1.090750 |
| C9 | H37 | 1.091802 |
| C9 | H38 | 1.091379 |
| C10 | H40 | 1.091630 |
| C10 | H41 | 1.092999 |
| C10 | C13 | 1.502889 |
| C11 | C14 | 1.380722 |
| C11 | H42 | 1.084559 |
| C12 | H43 | 1.084410 |
| C12 | C15 | 1.389289 |
| C13 | C18 | 1.392773 |
| C13 | C17 | 1.388819 |
| C14 | H44 | 1.081980 |
| C14 | C16 | 1.395302 |
| C15 | H45 | 1.081485 |
| C15 | C16 | 1.391710 |
| C17 | H46 | 1.083670 |
| C17 | C19 | 1.386466 |
| C18 | H47 | 1.083325 |
| C18 | C20 | 1.385648 |
| C19 | C21 | 1.384786 |
| C20 | H48 | 1.081914 |
| C20 | C21 | 1.381473 |
| C22 | C23 | 1.511032 |
| C22 | H49 | 1.096860 |
| C22 | H50 | 1.096838 |
| C23 | H51 | 1.089427 |
| C23 | H53 | 1.089290 |
| C23 | H52 | 1.089601 |
| C24 | C26 | 1.388895 |
| C24 | C25 | 1.390170 |
| C25 | C27 | 1.387320 |
| C25 | H54 | 1.082136 |
| C26 | H55 | 1.082205 |
| C26 | C28 | 1.384868 |
| C27 | C29 | 1.386355 |
| C27 | H56 | 1.082365 |
| C28 | C29 | 1.388233 |
| C28 | H57 | 1.082145 |
| C29 | H58 | 1.081336 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04862853 | Eh |
| Nuclear Repulsion | 3000.12809110 | Eh |
| Electronic Energy | -4510.17671962 | Eh |
| One Electron Energy | -8029.60847478 | Eh |
| Two Electron Energy | 3519.43175516 | Eh |
| Potential Energy | -3014.01053309 | Eh |
| Kinetic Energy | 1503.96190456 | Eh |
| Virial Ratio | 2.00404713 | |
| Dispersion correction | -0.035233460 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.05581 | 17.31355 | -0.74226 |
| y | 25.26303 | -24.60939 | 0.65364 |
| z | 8.09087 | -7.42429 | 0.66658 |
| μ [Debye] | 3.03159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04862853 | Eh |
| Final Single Point Energy | -1510.08386199 | |
| Nuclear Repulsion | 3000.1280911 | Eh |
| Dispersion correction | -0.035233460 | Eh |
Report data
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