GENERAL INFO
| Title: | Silafluofen_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408812 |
| 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 | 1.885013 |
| Si1 | C7 | 1.871472 |
| Si1 | C9 | 1.890012 |
| Si1 | C5 | 1.899280 |
| F2 | C21 | 1.338254 |
| O3 | C16 | 1.346370 |
| O3 | C22 | 1.414527 |
| O4 | C24 | 1.365564 |
| O4 | C19 | 1.356717 |
| C5 | H31 | 1.096024 |
| C5 | H30 | 1.095904 |
| C5 | C6 | 1.532686 |
| C6 | H33 | 1.094384 |
| C6 | C10 | 1.528086 |
| C6 | H32 | 1.093628 |
| C7 | C12 | 1.389439 |
| C7 | C11 | 1.399517 |
| C8 | H34 | 1.091219 |
| C8 | H36 | 1.090675 |
| C8 | H35 | 1.091522 |
| C9 | H37 | 1.090710 |
| C9 | H39 | 1.091657 |
| C9 | H38 | 1.091684 |
| C10 | C13 | 1.505463 |
| C10 | H41 | 1.093312 |
| C10 | H40 | 1.094651 |
| C11 | H42 | 1.085319 |
| C11 | C14 | 1.379313 |
| C12 | H43 | 1.083464 |
| C12 | C15 | 1.389589 |
| C13 | C17 | 1.389837 |
| C13 | C18 | 1.391130 |
| C14 | H44 | 1.082703 |
| C14 | C16 | 1.395956 |
| C15 | C16 | 1.389415 |
| C15 | H45 | 1.081269 |
| C17 | H46 | 1.082845 |
| C17 | C19 | 1.386906 |
| C18 | C20 | 1.386539 |
| C18 | H47 | 1.083112 |
| C19 | C21 | 1.387448 |
| C20 | H48 | 1.082074 |
| C20 | C21 | 1.377913 |
| C22 | C23 | 1.510831 |
| C22 | H50 | 1.096791 |
| C22 | H49 | 1.095034 |
| C23 | H53 | 1.089892 |
| C23 | H51 | 1.089665 |
| C23 | H52 | 1.089753 |
| C24 | C25 | 1.389770 |
| C24 | C26 | 1.387033 |
| C25 | C27 | 1.385819 |
| C25 | H54 | 1.082343 |
| C26 | C28 | 1.386473 |
| C26 | H55 | 1.081870 |
| C27 | C29 | 1.387233 |
| C27 | H56 | 1.082136 |
| C28 | H57 | 1.082102 |
| C28 | C29 | 1.386631 |
| C29 | H58 | 1.081515 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04528944 | Eh |
| Nuclear Repulsion | 3085.48471519 | Eh |
| Electronic Energy | -4595.53000463 | Eh |
| One Electron Energy | -8200.81366985 | Eh |
| Two Electron Energy | 3605.28366522 | Eh |
| Potential Energy | -3014.01478092 | Eh |
| Kinetic Energy | 1503.96949148 | Eh |
| Virial Ratio | 2.00403984 | |
| Dispersion correction | -0.037694200 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.40285 | 17.17087 | -0.23198 |
| y | 9.62998 | -9.92875 | -0.29877 |
| z | -3.54956 | 3.14353 | -0.40604 |
| μ [Debye] | 1.41050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04528944 | Eh |
| Final Single Point Energy | -1510.08298364 | |
| Nuclear Repulsion | 3085.48471519 | Eh |
| Dispersion correction | -0.037694200 | Eh |
Report data
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