GENERAL INFO
| Title: | Silafluofen_CONF59_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463539 |
| 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 | 1.878381 |
| Si1 | C9 | 1.886171 |
| Si1 | C8 | 1.886071 |
| Si1 | C5 | 1.902379 |
| F2 | C21 | 1.334521 |
| O3 | C22 | 1.415585 |
| O3 | C16 | 1.340972 |
| O4 | C19 | 1.364747 |
| O4 | C24 | 1.361170 |
| C5 | H31 | 1.094935 |
| C5 | C6 | 1.530605 |
| C5 | H30 | 1.095561 |
| C6 | H32 | 1.094593 |
| C6 | C10 | 1.533454 |
| C6 | H33 | 1.093834 |
| C7 | C11 | 1.398823 |
| C7 | C12 | 1.393861 |
| C8 | H35 | 1.091632 |
| C8 | H36 | 1.090899 |
| C8 | H34 | 1.091411 |
| C9 | H39 | 1.091435 |
| C9 | H38 | 1.090492 |
| C9 | H37 | 1.091344 |
| C10 | H40 | 1.092838 |
| C10 | H41 | 1.092968 |
| C10 | C13 | 1.503968 |
| C11 | C14 | 1.380779 |
| C11 | H42 | 1.084220 |
| C12 | H43 | 1.084696 |
| C12 | C15 | 1.388746 |
| C13 | C18 | 1.390983 |
| C13 | C17 | 1.391970 |
| C14 | C16 | 1.396023 |
| C14 | H44 | 1.082485 |
| C15 | H45 | 1.081169 |
| C15 | C16 | 1.393561 |
| C17 | H46 | 1.081821 |
| C17 | C19 | 1.383283 |
| C18 | H47 | 1.083262 |
| C18 | C20 | 1.387579 |
| C19 | C21 | 1.387283 |
| C20 | H48 | 1.081857 |
| C20 | C21 | 1.378994 |
| C22 | C23 | 1.509658 |
| C22 | H50 | 1.094643 |
| C22 | H49 | 1.096834 |
| C23 | H51 | 1.089764 |
| C23 | H52 | 1.089057 |
| C23 | H53 | 1.089662 |
| C24 | C26 | 1.390382 |
| C24 | C25 | 1.388529 |
| C25 | C27 | 1.387857 |
| C25 | H54 | 1.081954 |
| C26 | H55 | 1.082076 |
| C26 | C28 | 1.384641 |
| C27 | C29 | 1.385869 |
| C27 | H56 | 1.082082 |
| C28 | C29 | 1.388579 |
| C28 | H57 | 1.082170 |
| C29 | H58 | 1.081475 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04954361 | Eh |
| Nuclear Repulsion | 3005.25154658 | Eh |
| Electronic Energy | -4515.30109019 | Eh |
| One Electron Energy | -8039.91684148 | Eh |
| Two Electron Energy | 3524.61575129 | Eh |
| Potential Energy | -3014.00938739 | Eh |
| Kinetic Energy | 1503.95984377 | Eh |
| Virial Ratio | 2.00404911 | |
| Dispersion correction | -0.035596700 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.51736 | 16.39578 | -0.12157 |
| y | 19.10132 | -18.95459 | 0.14673 |
| z | 7.93194 | -7.67735 | 0.25458 |
| μ [Debye] | 0.80829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04954361 | Eh |
| Final Single Point Energy | -1510.08514031 | |
| Nuclear Repulsion | 3005.25154658 | Eh |
| Dispersion correction | -0.035596700 | Eh |
Report data
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