GENERAL INFO
| Title: | Silafluofen_CONF34_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404714 |
| 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 | 1.886462 |
| Si1 | C9 | 1.886382 |
| Si1 | C7 | 1.876309 |
| Si1 | C5 | 1.901461 |
| F2 | C21 | 1.334180 |
| O3 | C22 | 1.412640 |
| O3 | C16 | 1.345507 |
| O4 | C24 | 1.362082 |
| O4 | C19 | 1.363720 |
| C5 | C6 | 1.529249 |
| C5 | H30 | 1.095357 |
| C5 | H31 | 1.095192 |
| C6 | H33 | 1.094738 |
| C6 | H32 | 1.093750 |
| C6 | C10 | 1.531014 |
| C7 | C11 | 1.391954 |
| C7 | C12 | 1.399594 |
| C8 | H35 | 1.091324 |
| C8 | H36 | 1.090686 |
| C8 | H34 | 1.091351 |
| C9 | H37 | 1.091318 |
| C9 | H38 | 1.091070 |
| C9 | H39 | 1.091536 |
| C10 | H41 | 1.092567 |
| C10 | H40 | 1.093945 |
| C10 | C13 | 1.505596 |
| C11 | H42 | 1.084391 |
| C11 | C14 | 1.390045 |
| C12 | H43 | 1.084633 |
| C12 | C15 | 1.380062 |
| C13 | C17 | 1.390592 |
| C13 | C18 | 1.392877 |
| C14 | H44 | 1.081814 |
| C14 | C16 | 1.392846 |
| C15 | C16 | 1.395432 |
| C15 | H45 | 1.082678 |
| C17 | H46 | 1.083068 |
| C17 | C19 | 1.385936 |
| C18 | H47 | 1.083290 |
| C18 | C20 | 1.385599 |
| C19 | C21 | 1.385743 |
| C20 | C21 | 1.380422 |
| C20 | H48 | 1.081892 |
| C22 | C23 | 1.517179 |
| C22 | H50 | 1.095921 |
| C22 | H49 | 1.090220 |
| C23 | H51 | 1.090463 |
| C23 | H53 | 1.089376 |
| C23 | H52 | 1.089084 |
| C24 | C26 | 1.388393 |
| C24 | C25 | 1.389577 |
| C25 | H54 | 1.081625 |
| C25 | C27 | 1.383206 |
| C26 | C28 | 1.388122 |
| C26 | H55 | 1.081633 |
| C27 | H56 | 1.081996 |
| C27 | C29 | 1.388832 |
| C28 | C29 | 1.385443 |
| C28 | H57 | 1.082249 |
| C29 | H58 | 1.081382 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04670178 | Eh |
| Nuclear Repulsion | 3058.40273577 | Eh |
| Electronic Energy | -4568.44943754 | Eh |
| One Electron Energy | -8146.32915462 | Eh |
| Two Electron Energy | 3577.87971708 | Eh |
| Potential Energy | -3014.00406702 | Eh |
| Kinetic Energy | 1503.95736525 | Eh |
| Virial Ratio | 2.00404888 | |
| Dispersion correction | -0.037352313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.12115 | 22.38709 | -0.73407 |
| y | 16.62456 | -16.33667 | 0.28790 |
| z | 2.51031 | -2.81975 | -0.30944 |
| μ [Debye] | 2.15303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04670178 | Eh |
| Final Single Point Energy | -1510.08405409 | |
| Nuclear Repulsion | 3058.40273577 | Eh |
| Dispersion correction | -0.037352313 | Eh |
Report data
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