GENERAL INFO
| Title: | Silafluofen_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404738 |
| 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 | C8 | 1.886413 |
| Si1 | C9 | 1.886005 |
| Si1 | C7 | 1.876203 |
| Si1 | C5 | 1.899727 |
| F2 | C21 | 1.334142 |
| O3 | C16 | 1.343209 |
| O3 | C22 | 1.413139 |
| O4 | C24 | 1.359171 |
| O4 | C19 | 1.364386 |
| C5 | H30 | 1.095733 |
| C5 | C6 | 1.530042 |
| C5 | H31 | 1.095575 |
| C6 | H33 | 1.094742 |
| C6 | C10 | 1.532295 |
| C6 | H32 | 1.093837 |
| C7 | C11 | 1.399108 |
| C7 | C12 | 1.392589 |
| C8 | H36 | 1.091476 |
| C8 | H34 | 1.090617 |
| C8 | H35 | 1.091443 |
| C9 | H39 | 1.091457 |
| C9 | H37 | 1.091143 |
| C9 | H38 | 1.091544 |
| C10 | H41 | 1.092215 |
| C10 | H40 | 1.093701 |
| C10 | C13 | 1.504746 |
| C11 | H42 | 1.084398 |
| C11 | C14 | 1.380905 |
| C12 | H43 | 1.084213 |
| C12 | C15 | 1.388517 |
| C13 | C18 | 1.393009 |
| C13 | C17 | 1.390538 |
| C14 | H44 | 1.082565 |
| C14 | C16 | 1.396385 |
| C15 | C16 | 1.392796 |
| C15 | H45 | 1.082113 |
| C17 | C19 | 1.386759 |
| C17 | H46 | 1.083901 |
| C18 | C20 | 1.385343 |
| C18 | H47 | 1.083263 |
| C19 | C21 | 1.385614 |
| C20 | H48 | 1.081943 |
| C20 | C21 | 1.380530 |
| C22 | C23 | 1.510684 |
| C22 | H49 | 1.095383 |
| C22 | H50 | 1.096833 |
| C23 | H52 | 1.089818 |
| C23 | H53 | 1.089382 |
| C23 | H51 | 1.089471 |
| C24 | C25 | 1.391339 |
| C24 | C26 | 1.388889 |
| C25 | C27 | 1.383888 |
| C25 | H54 | 1.082456 |
| C26 | C28 | 1.388608 |
| C26 | H55 | 1.081833 |
| C27 | C29 | 1.389025 |
| C27 | H56 | 1.082307 |
| C28 | C29 | 1.385538 |
| C28 | H57 | 1.082493 |
| C29 | H58 | 1.081377 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04972944 | Eh |
| Nuclear Repulsion | 3023.46462258 | Eh |
| Electronic Energy | -4533.51435203 | Eh |
| One Electron Energy | -8076.09237902 | Eh |
| Two Electron Energy | 3542.57802699 | Eh |
| Potential Energy | -3014.00311079 | Eh |
| Kinetic Energy | 1503.95338134 | Eh |
| Virial Ratio | 2.00405355 | |
| Dispersion correction | -0.036027616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.30248 | 16.91727 | -0.38521 |
| y | 21.33230 | -21.05011 | 0.28220 |
| z | 1.84951 | -1.56946 | 0.28005 |
| μ [Debye] | 1.40710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04972944 | Eh |
| Final Single Point Energy | -1510.08575706 | |
| Nuclear Repulsion | 3023.46462258 | Eh |
| Dispersion correction | -0.036027616 | Eh |
Report data
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