GENERAL INFO
| Title: | Silafluofen_CONF99_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408799 |
| 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 | 1.886730 |
| Si1 | C9 | 1.885756 |
| Si1 | C7 | 1.878404 |
| Si1 | C5 | 1.907404 |
| F2 | C21 | 1.333902 |
| O3 | C16 | 1.340420 |
| O3 | C22 | 1.415724 |
| O4 | C19 | 1.364265 |
| O4 | C24 | 1.360063 |
| C5 | C6 | 1.529124 |
| C5 | H31 | 1.094723 |
| C5 | H30 | 1.095855 |
| C6 | H32 | 1.092714 |
| C6 | H33 | 1.094185 |
| C6 | C10 | 1.528756 |
| C7 | C11 | 1.400920 |
| C7 | C12 | 1.391574 |
| C8 | H34 | 1.091234 |
| C8 | H35 | 1.091305 |
| C8 | H36 | 1.091516 |
| C9 | H37 | 1.090672 |
| C9 | H38 | 1.091500 |
| C9 | H39 | 1.091525 |
| C10 | C13 | 1.502050 |
| C10 | H40 | 1.093583 |
| C10 | H41 | 1.093459 |
| C11 | H42 | 1.085258 |
| C11 | C14 | 1.379532 |
| C12 | H43 | 1.084082 |
| C12 | C15 | 1.390632 |
| C13 | C18 | 1.388766 |
| C13 | C17 | 1.394165 |
| C14 | H44 | 1.082357 |
| C14 | C16 | 1.397610 |
| C15 | H45 | 1.081340 |
| C15 | C16 | 1.392242 |
| C17 | H46 | 1.084776 |
| C17 | C19 | 1.382095 |
| C18 | H47 | 1.082914 |
| C18 | C20 | 1.388736 |
| C19 | C21 | 1.388755 |
| C20 | H48 | 1.081785 |
| C20 | C21 | 1.377967 |
| C22 | H49 | 1.094799 |
| C22 | H50 | 1.096795 |
| C22 | C23 | 1.509567 |
| C23 | H51 | 1.089601 |
| C23 | H52 | 1.089161 |
| C23 | H53 | 1.089691 |
| C24 | C26 | 1.390809 |
| C24 | C25 | 1.389463 |
| C25 | H54 | 1.081522 |
| C25 | C27 | 1.388698 |
| C26 | H55 | 1.082011 |
| C26 | C28 | 1.383506 |
| C27 | C29 | 1.385305 |
| C27 | H56 | 1.082256 |
| C28 | C29 | 1.389109 |
| C28 | H57 | 1.082140 |
| C29 | H58 | 1.081381 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04988347 | Eh |
| Nuclear Repulsion | 2981.26353208 | Eh |
| Electronic Energy | -4491.31341555 | Eh |
| One Electron Energy | -7991.78733479 | Eh |
| Two Electron Energy | 3500.47391924 | Eh |
| Potential Energy | -3014.00925232 | Eh |
| Kinetic Energy | 1503.95936885 | Eh |
| Virial Ratio | 2.00404965 | |
| Dispersion correction | -0.034917734 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.78557 | 18.48273 | -0.30285 |
| y | 22.92865 | -22.60158 | 0.32707 |
| z | 8.02571 | -7.29821 | 0.72750 |
| μ [Debye] | 2.16865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04988347 | Eh |
| Final Single Point Energy | -1510.0848012 | |
| Nuclear Repulsion | 2981.26353208 | Eh |
| Dispersion correction | -0.034917734 | Eh |
Report data
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