GENERAL INFO
| Title: | Silafluofen_CONF228_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415693 |
| 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 | 1.878451 |
| Si1 | C8 | 1.884433 |
| Si1 | C9 | 1.885265 |
| Si1 | C5 | 1.892057 |
| F2 | C21 | 1.334022 |
| O3 | C22 | 1.412426 |
| O3 | C16 | 1.344790 |
| O4 | C19 | 1.359948 |
| O4 | C24 | 1.360516 |
| C5 | H30 | 1.095474 |
| C5 | H31 | 1.095563 |
| C5 | C6 | 1.527809 |
| C6 | H33 | 1.093621 |
| C6 | C10 | 1.530750 |
| C6 | H32 | 1.093286 |
| C7 | C11 | 1.393656 |
| C7 | C12 | 1.397777 |
| C8 | H34 | 1.090881 |
| C8 | H35 | 1.091447 |
| C8 | H36 | 1.091168 |
| C9 | H39 | 1.091243 |
| C9 | H37 | 1.091059 |
| C9 | H38 | 1.091327 |
| C10 | H41 | 1.094708 |
| C10 | C13 | 1.506748 |
| C10 | H40 | 1.093052 |
| C11 | H42 | 1.085471 |
| C11 | C14 | 1.388344 |
| C12 | H43 | 1.083917 |
| C12 | C15 | 1.381511 |
| C13 | C18 | 1.389615 |
| C13 | C17 | 1.393367 |
| C14 | C16 | 1.393017 |
| C14 | H44 | 1.082091 |
| C15 | H45 | 1.082549 |
| C15 | C16 | 1.394404 |
| C17 | C19 | 1.386938 |
| C17 | H46 | 1.084264 |
| C18 | C20 | 1.386961 |
| C18 | H47 | 1.082492 |
| C19 | C21 | 1.389859 |
| C20 | H48 | 1.081821 |
| C20 | C21 | 1.377462 |
| C22 | H50 | 1.097235 |
| C22 | C23 | 1.510545 |
| C22 | H49 | 1.096016 |
| C23 | H53 | 1.090177 |
| C23 | H51 | 1.089468 |
| C23 | H52 | 1.089500 |
| C24 | C26 | 1.389370 |
| C24 | C25 | 1.390580 |
| C25 | H54 | 1.082392 |
| C25 | C27 | 1.384822 |
| C26 | C28 | 1.387585 |
| C26 | H55 | 1.081801 |
| C27 | C29 | 1.387971 |
| C27 | H56 | 1.082580 |
| C28 | C29 | 1.386111 |
| C28 | H57 | 1.082038 |
| C29 | H58 | 1.081506 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04925404 | Eh |
| Nuclear Repulsion | 2918.28741828 | Eh |
| Electronic Energy | -4428.33667232 | Eh |
| One Electron Energy | -7865.55490540 | Eh |
| Two Electron Energy | 3437.21823308 | Eh |
| Potential Energy | -3013.99639150 | Eh |
| Kinetic Energy | 1503.94713746 | Eh |
| Virial Ratio | 2.00405740 | |
| Dispersion correction | -0.032248569 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.03897 | 13.01459 | -0.02438 |
| y | 24.82493 | -24.66079 | 0.16414 |
| z | -3.94142 | 3.21232 | -0.72909 |
| μ [Debye] | 1.90060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04925404 | Eh |
| Final Single Point Energy | -1510.08150261 | |
| Nuclear Repulsion | 2918.28741828 | Eh |
| Dispersion correction | -0.032248569 | Eh |
Report data
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