GENERAL INFO
| Title: | Silafluofen_CONF60_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444787 |
| 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 | 1.885474 |
| Si1 | C7 | 1.879761 |
| Si1 | C9 | 1.885801 |
| Si1 | C5 | 1.909682 |
| F2 | C21 | 1.335949 |
| O3 | C16 | 1.340233 |
| O3 | C22 | 1.414296 |
| O4 | C24 | 1.365495 |
| O4 | C19 | 1.363495 |
| C5 | H30 | 1.094366 |
| C5 | H31 | 1.095675 |
| C5 | C6 | 1.529333 |
| C6 | H32 | 1.093908 |
| C6 | H33 | 1.092576 |
| C6 | C10 | 1.529707 |
| C7 | C12 | 1.399236 |
| C7 | C11 | 1.393286 |
| C8 | H35 | 1.091495 |
| C8 | H36 | 1.090615 |
| C8 | H34 | 1.091506 |
| C9 | H37 | 1.091475 |
| C9 | H39 | 1.091141 |
| C9 | H38 | 1.091239 |
| C10 | H41 | 1.093588 |
| C10 | H40 | 1.093363 |
| C10 | C13 | 1.503394 |
| C11 | C14 | 1.389752 |
| C11 | H42 | 1.085070 |
| C12 | H43 | 1.083837 |
| C12 | C15 | 1.380237 |
| C13 | C17 | 1.394732 |
| C13 | C18 | 1.387639 |
| C14 | H44 | 1.081424 |
| C14 | C16 | 1.393652 |
| C15 | C16 | 1.395353 |
| C15 | H45 | 1.082477 |
| C17 | H46 | 1.083905 |
| C17 | C19 | 1.381586 |
| C18 | H47 | 1.082784 |
| C18 | C20 | 1.389709 |
| C19 | C21 | 1.391040 |
| C20 | C21 | 1.376465 |
| C20 | H48 | 1.081770 |
| C22 | C23 | 1.510137 |
| C22 | H50 | 1.097096 |
| C22 | H49 | 1.095927 |
| C23 | H51 | 1.089836 |
| C23 | H52 | 1.089598 |
| C23 | H53 | 1.088971 |
| C24 | C25 | 1.387920 |
| C24 | C26 | 1.387547 |
| C25 | H54 | 1.081999 |
| C25 | C27 | 1.385079 |
| C26 | C28 | 1.387241 |
| C26 | H55 | 1.082398 |
| C27 | H56 | 1.082006 |
| C27 | C29 | 1.387778 |
| C28 | H57 | 1.081823 |
| C28 | C29 | 1.386536 |
| C29 | H58 | 1.081502 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04865860 | Eh |
| Nuclear Repulsion | 2971.48671577 | Eh |
| Electronic Energy | -4481.53537437 | Eh |
| One Electron Energy | -7972.41146542 | Eh |
| Two Electron Energy | 3490.87609105 | Eh |
| Potential Energy | -3014.00910533 | Eh |
| Kinetic Energy | 1503.96044673 | Eh |
| Virial Ratio | 2.00404812 | |
| Dispersion correction | -0.034502984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.67296 | 20.41658 | -0.25638 |
| y | 18.84476 | -18.68919 | 0.15557 |
| z | 6.17912 | -6.10477 | 0.07435 |
| μ [Debye] | 0.78533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0486586 | Eh |
| Final Single Point Energy | -1510.08316158 | |
| Nuclear Repulsion | 2971.48671577 | Eh |
| Dispersion correction | -0.034502984 | Eh |
Report data
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