GENERAL INFO
| Title: | Silafluofen_CONF149_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415702 |
| 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 | 1.879648 |
| Si1 | C9 | 1.885906 |
| Si1 | C8 | 1.885881 |
| Si1 | C5 | 1.892032 |
| F2 | C21 | 1.335878 |
| O3 | C22 | 1.415988 |
| O3 | C16 | 1.342369 |
| O4 | C24 | 1.365534 |
| O4 | C19 | 1.360564 |
| C5 | H31 | 1.094226 |
| C5 | H30 | 1.095095 |
| C5 | C6 | 1.532009 |
| C6 | H32 | 1.095142 |
| C6 | C10 | 1.538053 |
| C6 | H33 | 1.092568 |
| C7 | C11 | 1.393355 |
| C7 | C12 | 1.399240 |
| C8 | H35 | 1.091072 |
| C8 | H36 | 1.090929 |
| C8 | H34 | 1.091527 |
| C9 | H39 | 1.091364 |
| C9 | H38 | 1.091357 |
| C9 | H37 | 1.090739 |
| C10 | C13 | 1.503484 |
| C10 | H41 | 1.092799 |
| C10 | H40 | 1.092956 |
| C11 | H42 | 1.083026 |
| C11 | C14 | 1.387832 |
| C12 | H43 | 1.084246 |
| C12 | C15 | 1.381829 |
| C13 | C18 | 1.390410 |
| C13 | C17 | 1.393255 |
| C14 | H44 | 1.081434 |
| C14 | C16 | 1.392091 |
| C15 | H45 | 1.082933 |
| C15 | C16 | 1.396298 |
| C17 | H46 | 1.083923 |
| C17 | C19 | 1.382881 |
| C18 | H47 | 1.082930 |
| C18 | C20 | 1.389538 |
| C19 | C21 | 1.388500 |
| C20 | H48 | 1.082160 |
| C20 | C21 | 1.378112 |
| C22 | C23 | 1.509998 |
| C22 | H50 | 1.097012 |
| C22 | H49 | 1.095712 |
| C23 | H52 | 1.089670 |
| C23 | H53 | 1.089349 |
| C23 | H51 | 1.089777 |
| C24 | C26 | 1.390016 |
| C24 | C25 | 1.387745 |
| C25 | H54 | 1.082453 |
| C25 | C27 | 1.389337 |
| C26 | H55 | 1.082025 |
| C26 | C28 | 1.383470 |
| C27 | C29 | 1.384958 |
| C27 | H56 | 1.081384 |
| C28 | H57 | 1.082120 |
| C28 | C29 | 1.388836 |
| C29 | H58 | 1.081602 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04845452 | Eh |
| Nuclear Repulsion | 3031.98814580 | Eh |
| Electronic Energy | -4542.03660032 | Eh |
| One Electron Energy | -8093.20574080 | Eh |
| Two Electron Energy | 3551.16914048 | Eh |
| Potential Energy | -3013.99790485 | Eh |
| Kinetic Energy | 1503.94945033 | Eh |
| Virial Ratio | 2.00405533 | |
| Dispersion correction | -0.036720013 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.72564 | 18.19092 | -0.53472 |
| y | 16.00228 | -16.09339 | -0.09112 |
| z | -0.53379 | 0.57319 | 0.03940 |
| μ [Debye] | 1.38237 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04845452 | Eh |
| Final Single Point Energy | -1510.08517453 | |
| Nuclear Repulsion | 3031.9881458 | Eh |
| Dispersion correction | -0.036720013 | Eh |
Report data
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