GENERAL INFO
| Title: | Silafluofen_CONF98_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404658 |
| 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 | 1.880249 |
| Si1 | C9 | 1.884004 |
| Si1 | C8 | 1.885634 |
| Si1 | C5 | 1.899126 |
| F2 | C21 | 1.337407 |
| O3 | C16 | 1.344252 |
| O3 | C22 | 1.416068 |
| O4 | C19 | 1.358235 |
| O4 | C24 | 1.369161 |
| C5 | H30 | 1.094118 |
| C5 | H31 | 1.094758 |
| C5 | C6 | 1.533529 |
| C6 | H32 | 1.092608 |
| C6 | H33 | 1.094413 |
| C6 | C10 | 1.535048 |
| C7 | C11 | 1.394182 |
| C7 | C12 | 1.397926 |
| C8 | H35 | 1.090946 |
| C8 | H36 | 1.090827 |
| C8 | H34 | 1.091655 |
| C9 | H39 | 1.091206 |
| C9 | H38 | 1.091290 |
| C9 | H37 | 1.091143 |
| C10 | H41 | 1.092792 |
| C10 | H40 | 1.093245 |
| C10 | C13 | 1.504121 |
| C11 | H42 | 1.083403 |
| C11 | C14 | 1.387018 |
| C12 | H43 | 1.083845 |
| C12 | C15 | 1.382898 |
| C13 | C18 | 1.391952 |
| C13 | C17 | 1.390738 |
| C14 | C16 | 1.392517 |
| C14 | H44 | 1.081244 |
| C15 | C16 | 1.394903 |
| C15 | H45 | 1.082958 |
| C17 | H46 | 1.083369 |
| C17 | C19 | 1.386950 |
| C18 | C20 | 1.385833 |
| C18 | H47 | 1.083365 |
| C19 | C21 | 1.388306 |
| C20 | C21 | 1.378606 |
| C20 | H48 | 1.082248 |
| C22 | C23 | 1.510074 |
| C22 | H50 | 1.096821 |
| C22 | H49 | 1.095460 |
| C23 | H53 | 1.089639 |
| C23 | H52 | 1.089670 |
| C23 | H51 | 1.089437 |
| C24 | C26 | 1.387675 |
| C24 | C25 | 1.387658 |
| C25 | H54 | 1.083400 |
| C25 | C27 | 1.388252 |
| C26 | H55 | 1.081990 |
| C26 | C28 | 1.384717 |
| C27 | C29 | 1.386338 |
| C27 | H56 | 1.081256 |
| C28 | H57 | 1.082051 |
| C28 | C29 | 1.387967 |
| C29 | H58 | 1.081675 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04705478 | Eh |
| Nuclear Repulsion | 3039.73014750 | Eh |
| Electronic Energy | -4549.77720228 | Eh |
| One Electron Energy | -8108.74852998 | Eh |
| Two Electron Energy | 3558.97132770 | Eh |
| Potential Energy | -3013.99770943 | Eh |
| Kinetic Energy | 1503.95065464 | Eh |
| Virial Ratio | 2.00405359 | |
| Dispersion correction | -0.036683369 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.01991 | 18.54326 | -0.47665 |
| y | 12.94787 | -13.19138 | -0.24351 |
| z | 3.23050 | -2.93433 | 0.29616 |
| μ [Debye] | 1.55488 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04705478 | Eh |
| Final Single Point Energy | -1510.08373815 | |
| Nuclear Repulsion | 3039.7301475 | Eh |
| Dispersion correction | -0.036683369 | Eh |
Report data
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