GENERAL INFO
| Title: | Silafluofen_CONF455_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463523 |
| 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 | C7 | 1.878846 |
| Si1 | C9 | 1.884554 |
| Si1 | C8 | 1.885955 |
| Si1 | C5 | 1.889099 |
| F2 | C21 | 1.335209 |
| O3 | C22 | 1.411568 |
| O3 | C16 | 1.344031 |
| O4 | C19 | 1.357701 |
| O4 | C24 | 1.368139 |
| C5 | H30 | 1.096424 |
| C5 | H31 | 1.093997 |
| C5 | C6 | 1.526356 |
| C6 | C10 | 1.537081 |
| C6 | H32 | 1.094636 |
| C6 | H33 | 1.094057 |
| C7 | C12 | 1.400731 |
| C7 | C11 | 1.390680 |
| C8 | H34 | 1.091382 |
| C8 | H35 | 1.090753 |
| C8 | H36 | 1.091392 |
| C9 | H39 | 1.091361 |
| C9 | H38 | 1.091091 |
| C9 | H37 | 1.091497 |
| C10 | H41 | 1.093293 |
| C10 | C13 | 1.502152 |
| C10 | H40 | 1.092854 |
| C11 | H42 | 1.083803 |
| C11 | C14 | 1.390838 |
| C12 | H43 | 1.084925 |
| C12 | C15 | 1.380101 |
| C13 | C17 | 1.390492 |
| C13 | C18 | 1.390162 |
| C14 | H44 | 1.081537 |
| C14 | C16 | 1.391361 |
| C15 | H45 | 1.082438 |
| C15 | C16 | 1.396774 |
| C17 | H46 | 1.083359 |
| C17 | C19 | 1.387349 |
| C18 | H47 | 1.082933 |
| C18 | C20 | 1.386999 |
| C19 | C21 | 1.389253 |
| C20 | H48 | 1.081906 |
| C20 | C21 | 1.379222 |
| C22 | H49 | 1.096792 |
| C22 | H50 | 1.096972 |
| C22 | C23 | 1.510872 |
| C23 | H51 | 1.089753 |
| C23 | H52 | 1.089421 |
| C23 | H53 | 1.089330 |
| C24 | C25 | 1.386967 |
| C24 | C26 | 1.389895 |
| C25 | C27 | 1.387012 |
| C25 | H54 | 1.082020 |
| C26 | C28 | 1.385874 |
| C26 | H55 | 1.082227 |
| C27 | H56 | 1.082124 |
| C27 | C29 | 1.386810 |
| C28 | H57 | 1.081932 |
| C28 | C29 | 1.387474 |
| C29 | H58 | 1.081647 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04942431 | Eh |
| Nuclear Repulsion | 2886.93676270 | Eh |
| Electronic Energy | -4396.98618700 | Eh |
| One Electron Energy | -7803.07856065 | Eh |
| Two Electron Energy | 3406.09237365 | Eh |
| Potential Energy | -3013.99995314 | Eh |
| Kinetic Energy | 1503.95052883 | Eh |
| Virial Ratio | 2.00405525 | |
| Dispersion correction | -0.031284447 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.32077 | 13.83842 | -0.48235 |
| y | 32.05383 | -30.72050 | 1.33333 |
| z | -0.29136 | -0.10947 | -0.40083 |
| μ [Debye] | 3.74526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04942431 | Eh |
| Final Single Point Energy | -1510.08070876 | |
| Nuclear Repulsion | 2886.9367627 | Eh |
| Dispersion correction | -0.031284447 | Eh |
Report data
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