GENERAL INFO
| Title: | Silafluofen_CONF54_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444793 |
| 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 | 1.886759 |
| Si1 | C7 | 1.875556 |
| Si1 | C9 | 1.884222 |
| Si1 | C5 | 1.896859 |
| F2 | C21 | 1.334232 |
| O3 | C16 | 1.345700 |
| O3 | C22 | 1.414674 |
| O4 | C24 | 1.361529 |
| O4 | C19 | 1.362097 |
| C5 | C6 | 1.534262 |
| C5 | H30 | 1.094990 |
| C5 | H31 | 1.094790 |
| C6 | H33 | 1.095542 |
| C6 | H32 | 1.093983 |
| C6 | C10 | 1.532361 |
| C7 | C12 | 1.393181 |
| C7 | C11 | 1.398874 |
| C8 | H36 | 1.090876 |
| C8 | H34 | 1.091340 |
| C8 | H35 | 1.091464 |
| C9 | H37 | 1.091262 |
| C9 | H38 | 1.091452 |
| C9 | H39 | 1.090591 |
| C10 | C13 | 1.501753 |
| C10 | H41 | 1.091916 |
| C10 | H40 | 1.093626 |
| C11 | C14 | 1.380348 |
| C11 | H42 | 1.084425 |
| C12 | H43 | 1.084167 |
| C12 | C15 | 1.389480 |
| C13 | C18 | 1.390871 |
| C13 | C17 | 1.389871 |
| C14 | H44 | 1.082486 |
| C14 | C16 | 1.395993 |
| C15 | H45 | 1.082873 |
| C15 | C16 | 1.392480 |
| C17 | H46 | 1.083946 |
| C17 | C19 | 1.386992 |
| C18 | C20 | 1.385878 |
| C18 | H47 | 1.082899 |
| C19 | C21 | 1.387658 |
| C20 | C21 | 1.380033 |
| C20 | H48 | 1.081898 |
| C22 | C23 | 1.515991 |
| C22 | H50 | 1.090249 |
| C22 | H49 | 1.095062 |
| C23 | H51 | 1.089626 |
| C23 | H53 | 1.090289 |
| C23 | H52 | 1.089512 |
| C24 | C26 | 1.389430 |
| C24 | C25 | 1.390185 |
| C25 | C27 | 1.387048 |
| C25 | H54 | 1.081977 |
| C26 | H55 | 1.081886 |
| C26 | C28 | 1.385716 |
| C27 | C29 | 1.386727 |
| C27 | H56 | 1.082243 |
| C28 | H57 | 1.082184 |
| C28 | C29 | 1.387569 |
| C29 | H58 | 1.081219 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04662829 | Eh |
| Nuclear Repulsion | 3005.36373003 | Eh |
| Electronic Energy | -4515.41035833 | Eh |
| One Electron Energy | -8039.61234630 | Eh |
| Two Electron Energy | 3524.20198798 | Eh |
| Potential Energy | -3014.00197885 | Eh |
| Kinetic Energy | 1503.95535056 | Eh |
| Virial Ratio | 2.00405017 | |
| Dispersion correction | -0.036558935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.48438 | 19.13792 | -0.34646 |
| y | 20.88472 | -20.51211 | 0.37261 |
| z | -0.99413 | 1.10107 | 0.10694 |
| μ [Debye] | 1.32151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04662829 | Eh |
| Final Single Point Energy | -1510.08318723 | |
| Nuclear Repulsion | 3005.36373003 | Eh |
| Dispersion correction | -0.036558935 | Eh |
Report data
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