GENERAL INFO
| Title: | Silafluofen_CONF52_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415648 |
| 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 | 1.884913 |
| Si1 | C7 | 1.877055 |
| Si1 | C9 | 1.885441 |
| Si1 | C5 | 1.892721 |
| F2 | C21 | 1.335300 |
| O3 | C22 | 1.415303 |
| O3 | C16 | 1.345250 |
| O4 | C24 | 1.360484 |
| O4 | C19 | 1.361814 |
| C5 | C6 | 1.527518 |
| C5 | H31 | 1.095122 |
| C5 | H30 | 1.096040 |
| C6 | C10 | 1.530781 |
| C6 | H33 | 1.093380 |
| C6 | H32 | 1.094280 |
| C7 | C11 | 1.397719 |
| C7 | C12 | 1.393904 |
| C8 | H36 | 1.090837 |
| C8 | H34 | 1.091343 |
| C8 | H35 | 1.091148 |
| C9 | H38 | 1.091267 |
| C9 | H37 | 1.091095 |
| C9 | H39 | 1.091341 |
| C10 | C13 | 1.505710 |
| C10 | H41 | 1.094298 |
| C10 | H40 | 1.093144 |
| C11 | C14 | 1.382461 |
| C11 | H42 | 1.084038 |
| C12 | H43 | 1.085475 |
| C12 | C15 | 1.387071 |
| C13 | C18 | 1.389240 |
| C13 | C17 | 1.394283 |
| C14 | H44 | 1.082574 |
| C14 | C16 | 1.394976 |
| C15 | H45 | 1.080930 |
| C15 | C16 | 1.392805 |
| C17 | H46 | 1.083591 |
| C17 | C19 | 1.383411 |
| C18 | H47 | 1.082557 |
| C18 | C20 | 1.388846 |
| C19 | C21 | 1.390407 |
| C20 | H48 | 1.081829 |
| C20 | C21 | 1.376712 |
| C22 | H49 | 1.090598 |
| C22 | H50 | 1.095124 |
| C22 | C23 | 1.516874 |
| C23 | H53 | 1.089812 |
| C23 | H51 | 1.089526 |
| C23 | H52 | 1.090100 |
| C24 | C26 | 1.390459 |
| C24 | C25 | 1.388706 |
| C25 | C27 | 1.388138 |
| C25 | H54 | 1.082271 |
| C26 | C28 | 1.384200 |
| C26 | H55 | 1.082109 |
| C27 | C29 | 1.385403 |
| C27 | H56 | 1.082007 |
| C28 | C29 | 1.388597 |
| C28 | H57 | 1.082179 |
| C29 | H58 | 1.081325 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04920344 | Eh |
| Nuclear Repulsion | 2968.36484563 | Eh |
| Electronic Energy | -4478.41404907 | Eh |
| One Electron Energy | -7965.89798412 | Eh |
| Two Electron Energy | 3487.48393506 | Eh |
| Potential Energy | -3013.99948847 | Eh |
| Kinetic Energy | 1503.95028503 | Eh |
| Virial Ratio | 2.00405527 | |
| Dispersion correction | -0.034446835 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.17711 | 16.98788 | -0.18923 |
| y | 20.07658 | -20.22250 | -0.14592 |
| z | 8.71240 | -8.47520 | 0.23720 |
| μ [Debye] | 0.85580 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04920344 | Eh |
| Final Single Point Energy | -1510.08365028 | |
| Nuclear Repulsion | 2968.36484563 | Eh |
| Dispersion correction | -0.034446835 | Eh |
Report data
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