GENERAL INFO
| Title: | Silafluofen_CONF257_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444832 |
| 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 | C5 | 1.889746 |
| Si1 | C7 | 1.876770 |
| Si1 | C9 | 1.883988 |
| Si1 | C8 | 1.885584 |
| F2 | C21 | 1.334289 |
| O3 | C22 | 1.413229 |
| O3 | C16 | 1.346398 |
| O4 | C24 | 1.368203 |
| O4 | C19 | 1.358826 |
| C5 | H31 | 1.096758 |
| C5 | C6 | 1.526109 |
| C5 | H30 | 1.094377 |
| C6 | C10 | 1.536633 |
| C6 | H33 | 1.094266 |
| C6 | H32 | 1.094474 |
| C7 | C12 | 1.399665 |
| C7 | C11 | 1.390693 |
| C8 | H35 | 1.091335 |
| C8 | H36 | 1.090770 |
| C8 | H34 | 1.091639 |
| C9 | H38 | 1.091048 |
| C9 | H37 | 1.091339 |
| C9 | H39 | 1.091231 |
| C10 | H40 | 1.093595 |
| C10 | H41 | 1.092879 |
| C10 | C13 | 1.502059 |
| C11 | H42 | 1.083986 |
| C11 | C14 | 1.391357 |
| C12 | H43 | 1.084823 |
| C12 | C15 | 1.379160 |
| C13 | C17 | 1.390483 |
| C13 | C18 | 1.390849 |
| C14 | H44 | 1.081603 |
| C14 | C16 | 1.392139 |
| C15 | C16 | 1.396082 |
| C15 | H45 | 1.082379 |
| C17 | H46 | 1.083469 |
| C17 | C19 | 1.387541 |
| C18 | H47 | 1.082881 |
| C18 | C20 | 1.386270 |
| C19 | C21 | 1.388567 |
| C20 | H48 | 1.081925 |
| C20 | C21 | 1.379563 |
| C22 | H49 | 1.090378 |
| C22 | H50 | 1.095543 |
| C22 | C23 | 1.517376 |
| C23 | H53 | 1.089730 |
| C23 | H51 | 1.089751 |
| C23 | H52 | 1.090542 |
| C24 | C25 | 1.386508 |
| C24 | C26 | 1.390081 |
| C25 | C27 | 1.387639 |
| C25 | H54 | 1.082021 |
| C26 | H55 | 1.082650 |
| C26 | C28 | 1.385533 |
| C27 | H56 | 1.082172 |
| C27 | C29 | 1.386688 |
| C28 | C29 | 1.387630 |
| C28 | H57 | 1.081874 |
| C29 | H58 | 1.081913 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04738726 | Eh |
| Nuclear Repulsion | 2920.23010600 | Eh |
| Electronic Energy | -4430.27749327 | Eh |
| One Electron Energy | -7869.65109139 | Eh |
| Two Electron Energy | 3439.37359812 | Eh |
| Potential Energy | -3014.00601601 | Eh |
| Kinetic Energy | 1503.95862875 | Eh |
| Virial Ratio | 2.00404849 | |
| Dispersion correction | -0.033358687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.55318 | 14.11592 | -0.43726 |
| y | 26.36846 | -25.42035 | 0.94811 |
| z | 7.13150 | -6.99111 | 0.14039 |
| μ [Debye] | 2.67774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04738726 | Eh |
| Final Single Point Energy | -1510.08074595 | |
| Nuclear Repulsion | 2920.230106 | Eh |
| Dispersion correction | -0.033358687 | Eh |
Report data
This HTML file
