GENERAL INFO
| Title: | Silafluofen_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463510 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C8 | 1.886568 |
| Si1 | C7 | 1.875989 |
| Si1 | C9 | 1.886204 |
| Si1 | C5 | 1.899929 |
| F2 | C21 | 1.334545 |
| O3 | C22 | 1.412109 |
| O3 | C16 | 1.345684 |
| O4 | C24 | 1.361764 |
| O4 | C19 | 1.363453 |
| C5 | C6 | 1.529437 |
| C5 | H30 | 1.095335 |
| C5 | H31 | 1.095333 |
| C6 | H33 | 1.094599 |
| C6 | H32 | 1.093645 |
| C6 | C10 | 1.530867 |
| C7 | C12 | 1.391505 |
| C7 | C11 | 1.399522 |
| C8 | H34 | 1.091261 |
| C8 | H35 | 1.090457 |
| C8 | H36 | 1.091363 |
| C9 | H37 | 1.091651 |
| C9 | H39 | 1.090825 |
| C9 | H38 | 1.091454 |
| C10 | H41 | 1.092576 |
| C10 | H40 | 1.094129 |
| C10 | C13 | 1.505049 |
| C11 | H42 | 1.084503 |
| C11 | C14 | 1.379669 |
| C12 | H43 | 1.084396 |
| C12 | C15 | 1.390006 |
| C13 | C18 | 1.392675 |
| C13 | C17 | 1.390107 |
| C14 | H44 | 1.082505 |
| C14 | C16 | 1.395204 |
| C15 | C16 | 1.392932 |
| C15 | H45 | 1.081767 |
| C17 | H46 | 1.083496 |
| C17 | C19 | 1.385870 |
| C18 | C20 | 1.385194 |
| C18 | H47 | 1.083080 |
| C19 | C21 | 1.386367 |
| C20 | H48 | 1.081841 |
| C20 | C21 | 1.380101 |
| C22 | H49 | 1.090271 |
| C22 | C23 | 1.517150 |
| C22 | H50 | 1.096090 |
| C23 | H53 | 1.090412 |
| C23 | H51 | 1.089568 |
| C23 | H52 | 1.089344 |
| C24 | C26 | 1.389755 |
| C24 | C25 | 1.388348 |
| C25 | H54 | 1.081692 |
| C25 | C27 | 1.387923 |
| C26 | H55 | 1.081796 |
| C26 | C28 | 1.383210 |
| C27 | C29 | 1.385521 |
| C27 | H56 | 1.082282 |
| C28 | H57 | 1.081945 |
| C28 | C29 | 1.388854 |
| C29 | H58 | 1.081368 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04681971 | Eh |
| Nuclear Repulsion | 3055.20383261 | Eh |
| Electronic Energy | -4565.25065232 | Eh |
| One Electron Energy | -8139.95199882 | Eh |
| Two Electron Energy | 3574.70134650 | Eh |
| Potential Energy | -3014.01250006 | Eh |
| Kinetic Energy | 1503.96568035 | Eh |
| Virial Ratio | 2.00404340 | |
| Dispersion correction | -0.037026233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.14679 | 21.46189 | -0.68489 |
| y | 18.50857 | -18.10129 | 0.40729 |
| z | 0.54549 | -0.92815 | -0.38267 |
| μ [Debye] | 2.24686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04681971 | Eh |
| Final Single Point Energy | -1510.08384595 | |
| Nuclear Repulsion | 3055.20383261 | Eh |
| Dispersion correction | -0.037026233 | Eh |
Report data
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