GENERAL INFO
| Title: | Silafluofen_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444859 |
| 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 | 1.884201 |
| Si1 | C9 | 1.885308 |
| Si1 | C7 | 1.876255 |
| Si1 | C5 | 1.889484 |
| F2 | C21 | 1.338477 |
| O3 | C22 | 1.415619 |
| O3 | C16 | 1.346765 |
| O4 | C19 | 1.356008 |
| O4 | C24 | 1.366110 |
| C5 | H31 | 1.096041 |
| C5 | H30 | 1.093476 |
| C5 | C6 | 1.533823 |
| C6 | H33 | 1.095464 |
| C6 | H32 | 1.092452 |
| C6 | C10 | 1.532863 |
| C7 | C12 | 1.393584 |
| C7 | C11 | 1.396739 |
| C8 | H34 | 1.091223 |
| C8 | H35 | 1.091183 |
| C8 | H36 | 1.091257 |
| C9 | H37 | 1.091318 |
| C9 | H38 | 1.091309 |
| C9 | H39 | 1.090810 |
| C10 | H40 | 1.093501 |
| C10 | H41 | 1.093015 |
| C10 | C13 | 1.504426 |
| C11 | H42 | 1.084099 |
| C11 | C14 | 1.382528 |
| C12 | C15 | 1.386596 |
| C12 | H43 | 1.085041 |
| C13 | C18 | 1.389190 |
| C13 | C17 | 1.392767 |
| C14 | C16 | 1.394110 |
| C14 | H44 | 1.082731 |
| C15 | C16 | 1.392713 |
| C15 | H45 | 1.081329 |
| C17 | H46 | 1.083665 |
| C17 | C19 | 1.384464 |
| C18 | C20 | 1.389007 |
| C18 | H47 | 1.082638 |
| C19 | C21 | 1.389388 |
| C20 | H48 | 1.082024 |
| C20 | C21 | 1.376010 |
| C22 | H50 | 1.090308 |
| C22 | H49 | 1.093600 |
| C22 | C23 | 1.517265 |
| C23 | H52 | 1.090560 |
| C23 | H53 | 1.089675 |
| C23 | H51 | 1.089644 |
| C24 | C25 | 1.389433 |
| C24 | C26 | 1.386699 |
| C25 | H54 | 1.082377 |
| C25 | C27 | 1.385924 |
| C26 | H55 | 1.081826 |
| C26 | C28 | 1.386533 |
| C27 | C29 | 1.387280 |
| C27 | H56 | 1.082048 |
| C28 | C29 | 1.386887 |
| C28 | H57 | 1.082064 |
| C29 | H58 | 1.081512 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04728418 | Eh |
| Nuclear Repulsion | 3047.43812328 | Eh |
| Electronic Energy | -4557.48540745 | Eh |
| One Electron Energy | -8124.66110261 | Eh |
| Two Electron Energy | 3567.17569516 | Eh |
| Potential Energy | -3014.00816359 | Eh |
| Kinetic Energy | 1503.96087942 | Eh |
| Virial Ratio | 2.00404692 | |
| Dispersion correction | -0.036088414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.86339 | 19.51240 | -0.35098 |
| y | 4.74436 | -5.13861 | -0.39425 |
| z | 13.41766 | -13.43130 | -0.01364 |
| μ [Debye] | 1.34213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04728418 | Eh |
| Final Single Point Energy | -1510.08337259 | |
| Nuclear Repulsion | 3047.43812328 | Eh |
| Dispersion correction | -0.036088414 | Eh |
Report data
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