GENERAL INFO
| Title: | Silafluofen_CONF93_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404663 |
| 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 | 1.892785 |
| Si1 | C7 | 1.876373 |
| Si1 | C9 | 1.884400 |
| Si1 | C8 | 1.885187 |
| F2 | C21 | 1.335073 |
| O3 | C16 | 1.343366 |
| O3 | C22 | 1.414671 |
| O4 | C24 | 1.366584 |
| O4 | C19 | 1.360225 |
| C5 | H30 | 1.095099 |
| C5 | H31 | 1.095803 |
| C5 | C6 | 1.527900 |
| C6 | C10 | 1.532331 |
| C6 | H32 | 1.093426 |
| C6 | H33 | 1.095261 |
| C7 | C12 | 1.392107 |
| C7 | C11 | 1.399104 |
| C8 | H35 | 1.091208 |
| C8 | H36 | 1.090844 |
| C8 | H34 | 1.091369 |
| C9 | H39 | 1.091190 |
| C9 | H38 | 1.090769 |
| C9 | H37 | 1.091241 |
| C10 | H40 | 1.093631 |
| C10 | H41 | 1.093071 |
| C10 | C13 | 1.504121 |
| C11 | H42 | 1.084362 |
| C11 | C14 | 1.380386 |
| C12 | H43 | 1.084316 |
| C12 | C15 | 1.389032 |
| C13 | C17 | 1.393916 |
| C13 | C18 | 1.388694 |
| C14 | C16 | 1.396269 |
| C14 | H44 | 1.082894 |
| C15 | H45 | 1.081444 |
| C15 | C16 | 1.392159 |
| C17 | H46 | 1.083730 |
| C17 | C19 | 1.382805 |
| C18 | C20 | 1.389188 |
| C18 | H47 | 1.082629 |
| C19 | C21 | 1.391415 |
| C20 | H48 | 1.081840 |
| C20 | C21 | 1.376482 |
| C22 | H50 | 1.090176 |
| C22 | C23 | 1.517039 |
| C22 | H49 | 1.096100 |
| C23 | H52 | 1.088694 |
| C23 | H53 | 1.090913 |
| C23 | H51 | 1.089485 |
| C24 | C25 | 1.388216 |
| C24 | C26 | 1.387492 |
| C25 | H54 | 1.081995 |
| C25 | C27 | 1.385041 |
| C26 | C28 | 1.386880 |
| C26 | H55 | 1.082851 |
| C27 | H56 | 1.082176 |
| C27 | C29 | 1.388157 |
| C28 | C29 | 1.385991 |
| C28 | H57 | 1.081265 |
| C29 | H58 | 1.081434 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04796822 | Eh |
| Nuclear Repulsion | 2986.70347194 | Eh |
| Electronic Energy | -4496.75144017 | Eh |
| One Electron Energy | -8002.97013939 | Eh |
| Two Electron Energy | 3506.21869923 | Eh |
| Potential Energy | -3014.00782196 | Eh |
| Kinetic Energy | 1503.95985374 | Eh |
| Virial Ratio | 2.00404806 | |
| Dispersion correction | -0.034329162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.58784 | 19.16025 | -0.42759 |
| y | 17.01039 | -16.77409 | 0.23630 |
| z | 13.51912 | -12.97768 | 0.54144 |
| μ [Debye] | 1.85364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04796822 | Eh |
| Final Single Point Energy | -1510.08229738 | |
| Nuclear Repulsion | 2986.70347194 | Eh |
| Dispersion correction | -0.034329162 | Eh |
Report data
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