GENERAL INFO
| Title: | Silafluofen_CONF229_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415692 |
| 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 | 1.875214 |
| Si1 | C8 | 1.883754 |
| Si1 | C9 | 1.884728 |
| Si1 | C5 | 1.893980 |
| F2 | C21 | 1.334886 |
| O3 | C22 | 1.413837 |
| O3 | C16 | 1.344309 |
| O4 | C19 | 1.361237 |
| O4 | C24 | 1.361734 |
| C5 | H31 | 1.094412 |
| C5 | H30 | 1.095622 |
| C5 | C6 | 1.530731 |
| C6 | C10 | 1.526267 |
| C6 | H33 | 1.092952 |
| C6 | H32 | 1.094622 |
| C7 | C12 | 1.400120 |
| C7 | C11 | 1.391793 |
| C8 | H34 | 1.091098 |
| C8 | H35 | 1.090708 |
| C8 | H36 | 1.091304 |
| C9 | H39 | 1.091381 |
| C9 | H38 | 1.090963 |
| C9 | H37 | 1.091264 |
| C10 | C13 | 1.509589 |
| C10 | H41 | 1.095487 |
| C10 | H40 | 1.093677 |
| C11 | C14 | 1.390573 |
| C11 | H42 | 1.084449 |
| C12 | H43 | 1.084552 |
| C12 | C15 | 1.378654 |
| C13 | C18 | 1.391270 |
| C13 | C17 | 1.394107 |
| C14 | C16 | 1.392016 |
| C14 | H44 | 1.081579 |
| C15 | C16 | 1.395676 |
| C15 | H45 | 1.081732 |
| C17 | H46 | 1.083646 |
| C17 | C19 | 1.385299 |
| C18 | C20 | 1.387027 |
| C18 | H47 | 1.082988 |
| C19 | C21 | 1.388615 |
| C20 | H48 | 1.081862 |
| C20 | C21 | 1.377438 |
| C22 | H49 | 1.090395 |
| C22 | C23 | 1.517190 |
| C22 | H50 | 1.096340 |
| C23 | H51 | 1.090916 |
| C23 | H52 | 1.088646 |
| C23 | H53 | 1.089520 |
| C24 | C26 | 1.388107 |
| C24 | C25 | 1.389479 |
| C25 | H54 | 1.081362 |
| C25 | C27 | 1.383658 |
| C26 | C28 | 1.388334 |
| C26 | H55 | 1.082231 |
| C27 | C29 | 1.389132 |
| C27 | H56 | 1.082157 |
| C28 | C29 | 1.385499 |
| C28 | H57 | 1.082156 |
| C29 | H58 | 1.081421 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04603984 | Eh |
| Nuclear Repulsion | 3009.38111365 | Eh |
| Electronic Energy | -4519.42715349 | Eh |
| One Electron Energy | -8048.51867542 | Eh |
| Two Electron Energy | 3529.09152193 | Eh |
| Potential Energy | -3014.00268114 | Eh |
| Kinetic Energy | 1503.95664130 | Eh |
| Virial Ratio | 2.00404892 | |
| Dispersion correction | -0.035460754 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.40269 | 20.08909 | -0.31360 |
| y | 17.43142 | -17.28823 | 0.14319 |
| z | -10.22793 | 9.30257 | -0.92535 |
| μ [Debye] | 2.50999 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04603984 | Eh |
| Final Single Point Energy | -1510.0815006 | |
| Nuclear Repulsion | 3009.38111365 | Eh |
| Dispersion correction | -0.035460754 | Eh |
Report data
This HTML file
