GENERAL INFO
| Title: | Silafluofen_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404681 |
| 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 | 1.875996 |
| Si1 | C8 | 1.886854 |
| Si1 | C9 | 1.885865 |
| Si1 | C5 | 1.898515 |
| F2 | C21 | 1.335644 |
| O3 | C16 | 1.341399 |
| O3 | C22 | 1.415681 |
| O4 | C24 | 1.359586 |
| O4 | C19 | 1.362084 |
| C5 | C6 | 1.528308 |
| C5 | H30 | 1.095519 |
| C5 | H31 | 1.095335 |
| C6 | H33 | 1.094326 |
| C6 | H32 | 1.093803 |
| C6 | C10 | 1.528012 |
| C7 | C11 | 1.393043 |
| C7 | C12 | 1.397595 |
| C8 | H36 | 1.090734 |
| C8 | H34 | 1.091541 |
| C8 | H35 | 1.091517 |
| C9 | H39 | 1.091670 |
| C9 | H38 | 1.091188 |
| C9 | H37 | 1.091384 |
| C10 | C13 | 1.506650 |
| C10 | H41 | 1.092522 |
| C10 | H40 | 1.094321 |
| C11 | H42 | 1.085137 |
| C11 | C14 | 1.386908 |
| C12 | H43 | 1.084377 |
| C12 | C15 | 1.382633 |
| C13 | C17 | 1.391467 |
| C13 | C18 | 1.392098 |
| C14 | C16 | 1.393272 |
| C14 | H44 | 1.080826 |
| C15 | C16 | 1.396067 |
| C15 | H45 | 1.082557 |
| C17 | H46 | 1.083766 |
| C17 | C19 | 1.385579 |
| C18 | C20 | 1.386334 |
| C18 | H47 | 1.082620 |
| C19 | C21 | 1.388056 |
| C20 | C21 | 1.378474 |
| C20 | H48 | 1.082051 |
| C22 | H49 | 1.093418 |
| C22 | H50 | 1.096894 |
| C22 | C23 | 1.509333 |
| C23 | H51 | 1.089398 |
| C23 | H52 | 1.089620 |
| C23 | H53 | 1.089796 |
| C24 | C26 | 1.388881 |
| C24 | C25 | 1.389890 |
| C25 | H54 | 1.082080 |
| C25 | C27 | 1.384564 |
| C26 | C28 | 1.388138 |
| C26 | H55 | 1.082329 |
| C27 | C29 | 1.388507 |
| C27 | H56 | 1.082060 |
| C28 | C29 | 1.386486 |
| C28 | H57 | 1.082375 |
| C29 | H58 | 1.081531 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05001256 | Eh |
| Nuclear Repulsion | 3023.23937249 | Eh |
| Electronic Energy | -4533.28938505 | Eh |
| One Electron Energy | -8075.87325739 | Eh |
| Two Electron Energy | 3542.58387234 | Eh |
| Potential Energy | -3014.01382209 | Eh |
| Kinetic Energy | 1503.96380953 | Eh |
| Virial Ratio | 2.00404677 | |
| Dispersion correction | -0.036310396 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.12021 | 17.87423 | -0.24598 |
| y | 17.94307 | -17.89605 | 0.04701 |
| z | 9.84229 | -9.32273 | 0.51956 |
| μ [Debye] | 1.46603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05001256 | Eh |
| Final Single Point Energy | -1510.08632295 | |
| Nuclear Repulsion | 3023.23937249 | Eh |
| Dispersion correction | -0.036310396 | Eh |
Report data
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