GENERAL INFO
| Title: | Silafluofen_CONF77_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444778 |
| 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 | 1.878918 |
| Si1 | C9 | 1.885459 |
| Si1 | C8 | 1.886274 |
| Si1 | C5 | 1.907675 |
| F2 | C21 | 1.334549 |
| O3 | C22 | 1.416136 |
| O3 | C16 | 1.341433 |
| O4 | C24 | 1.360131 |
| O4 | C19 | 1.363838 |
| C5 | H31 | 1.094676 |
| C5 | C6 | 1.528462 |
| C5 | H30 | 1.095885 |
| C6 | H32 | 1.092580 |
| C6 | H33 | 1.094414 |
| C6 | C10 | 1.530013 |
| C7 | C12 | 1.398493 |
| C7 | C11 | 1.394090 |
| C8 | H36 | 1.091358 |
| C8 | H34 | 1.091440 |
| C8 | H35 | 1.091141 |
| C9 | H39 | 1.091424 |
| C9 | H38 | 1.090729 |
| C9 | H37 | 1.091619 |
| C10 | C13 | 1.501386 |
| C10 | H40 | 1.092981 |
| C10 | H41 | 1.093443 |
| C11 | H42 | 1.085384 |
| C11 | C14 | 1.387832 |
| C12 | H43 | 1.083971 |
| C12 | C15 | 1.382349 |
| C13 | C17 | 1.393351 |
| C13 | C18 | 1.389050 |
| C14 | H44 | 1.081288 |
| C14 | C16 | 1.394735 |
| C15 | C16 | 1.396263 |
| C15 | H45 | 1.082416 |
| C17 | H46 | 1.084410 |
| C17 | C19 | 1.382030 |
| C18 | C20 | 1.388629 |
| C18 | H47 | 1.082986 |
| C19 | C21 | 1.389037 |
| C20 | H48 | 1.081850 |
| C20 | C21 | 1.378166 |
| C22 | C23 | 1.516798 |
| C22 | H50 | 1.089297 |
| C22 | H49 | 1.094401 |
| C23 | H53 | 1.089712 |
| C23 | H51 | 1.090539 |
| C23 | H52 | 1.089942 |
| C24 | C25 | 1.390395 |
| C24 | C26 | 1.389215 |
| C25 | H54 | 1.081999 |
| C25 | C27 | 1.383512 |
| C26 | H55 | 1.082047 |
| C26 | C28 | 1.388710 |
| C27 | H56 | 1.082290 |
| C27 | C29 | 1.389047 |
| C28 | H57 | 1.082297 |
| C28 | C29 | 1.385494 |
| C29 | H58 | 1.081438 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04751227 | Eh |
| Nuclear Repulsion | 2991.73466181 | Eh |
| Electronic Energy | -4501.78217408 | Eh |
| One Electron Energy | -8012.82018096 | Eh |
| Two Electron Energy | 3511.03800688 | Eh |
| Potential Energy | -3014.00146568 | Eh |
| Kinetic Energy | 1503.95395342 | Eh |
| Virial Ratio | 2.00405169 | |
| Dispersion correction | -0.035073067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.75071 | 21.38205 | -0.36866 |
| y | 25.32125 | -24.86076 | 0.46049 |
| z | -4.98169 | 4.29757 | -0.68413 |
| μ [Debye] | 2.29606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04751227 | Eh |
| Final Single Point Energy | -1510.08258533 | |
| Nuclear Repulsion | 2991.73466181 | Eh |
| Dispersion correction | -0.035073067 | Eh |
Report data
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