GENERAL INFO
| Title: | Silafluofen_CONF67_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415635 |
| 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 | 1.885530 |
| Si1 | C9 | 1.885756 |
| Si1 | C7 | 1.878382 |
| Si1 | C5 | 1.907618 |
| F2 | C21 | 1.333853 |
| O3 | C22 | 1.416197 |
| O3 | C16 | 1.341603 |
| O4 | C24 | 1.361248 |
| O4 | C19 | 1.364456 |
| C5 | H30 | 1.094606 |
| C5 | H31 | 1.095784 |
| C5 | C6 | 1.528261 |
| C6 | C10 | 1.530766 |
| C6 | H32 | 1.094356 |
| C6 | H33 | 1.092883 |
| C7 | C12 | 1.397962 |
| C7 | C11 | 1.394067 |
| C8 | H34 | 1.091376 |
| C8 | H35 | 1.090731 |
| C8 | H36 | 1.091581 |
| C9 | H39 | 1.091166 |
| C9 | H38 | 1.091341 |
| C9 | H37 | 1.091448 |
| C10 | C13 | 1.501673 |
| C10 | H40 | 1.093331 |
| C10 | H41 | 1.093004 |
| C11 | H42 | 1.085409 |
| C11 | C14 | 1.387606 |
| C12 | H43 | 1.084000 |
| C12 | C15 | 1.382451 |
| C13 | C17 | 1.393359 |
| C13 | C18 | 1.388744 |
| C14 | H44 | 1.081271 |
| C14 | C16 | 1.394664 |
| C15 | H45 | 1.082457 |
| C15 | C16 | 1.395748 |
| C17 | H46 | 1.084375 |
| C17 | C19 | 1.381986 |
| C18 | C20 | 1.388516 |
| C18 | H47 | 1.082942 |
| C19 | C21 | 1.388673 |
| C20 | C21 | 1.378425 |
| C20 | H48 | 1.081832 |
| C22 | H49 | 1.089457 |
| C22 | H50 | 1.093705 |
| C22 | C23 | 1.517171 |
| C23 | H53 | 1.090544 |
| C23 | H52 | 1.090016 |
| C23 | H51 | 1.089698 |
| C24 | C26 | 1.389388 |
| C24 | C25 | 1.390521 |
| C25 | H54 | 1.081968 |
| C25 | C27 | 1.383784 |
| C26 | C28 | 1.388716 |
| C26 | H55 | 1.081662 |
| C27 | C29 | 1.389041 |
| C27 | H56 | 1.082239 |
| C28 | C29 | 1.385601 |
| C28 | H57 | 1.082369 |
| C29 | H58 | 1.081481 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04663371 | Eh |
| Nuclear Repulsion | 3006.91287162 | Eh |
| Electronic Energy | -4516.95950533 | Eh |
| One Electron Energy | -8043.15162550 | Eh |
| Two Electron Energy | 3526.19212017 | Eh |
| Potential Energy | -3014.01048622 | Eh |
| Kinetic Energy | 1503.96385251 | Eh |
| Virial Ratio | 2.00404450 | |
| Dispersion correction | -0.035857186 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.72175 | 19.42890 | -0.29285 |
| y | 23.55914 | -23.23364 | 0.32549 |
| z | 15.34660 | -14.51756 | 0.82905 |
| μ [Debye] | 2.38310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04663371 | Eh |
| Final Single Point Energy | -1510.0824909 | |
| Nuclear Repulsion | 3006.91287162 | Eh |
| Dispersion correction | -0.035857186 | Eh |
Report data
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