GENERAL INFO
| Title: | Silafluofen_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408809 |
| 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 | 1.885315 |
| Si1 | C7 | 1.879681 |
| Si1 | C9 | 1.886112 |
| Si1 | C5 | 1.909709 |
| F2 | C21 | 1.335389 |
| O3 | C16 | 1.339794 |
| O3 | C22 | 1.414399 |
| O4 | C24 | 1.369087 |
| O4 | C19 | 1.364872 |
| C5 | H30 | 1.094424 |
| C5 | H31 | 1.095813 |
| C5 | C6 | 1.529147 |
| C6 | H32 | 1.093875 |
| C6 | H33 | 1.092420 |
| C6 | C10 | 1.529426 |
| C7 | C12 | 1.398760 |
| C7 | C11 | 1.393377 |
| C8 | H36 | 1.091463 |
| C8 | H34 | 1.090602 |
| C8 | H35 | 1.091582 |
| C9 | H39 | 1.091374 |
| C9 | H38 | 1.091192 |
| C9 | H37 | 1.091444 |
| C10 | H41 | 1.093881 |
| C10 | H40 | 1.093345 |
| C10 | C13 | 1.503231 |
| C11 | C14 | 1.388957 |
| C11 | H42 | 1.085197 |
| C12 | H43 | 1.084009 |
| C12 | C15 | 1.380993 |
| C13 | C17 | 1.395024 |
| C13 | C18 | 1.387740 |
| C14 | H44 | 1.081293 |
| C14 | C16 | 1.393852 |
| C15 | C16 | 1.395463 |
| C15 | H45 | 1.082532 |
| C17 | H46 | 1.083873 |
| C17 | C19 | 1.381354 |
| C18 | H47 | 1.082760 |
| C18 | C20 | 1.389583 |
| C19 | C21 | 1.390748 |
| C20 | C21 | 1.376280 |
| C20 | H48 | 1.081805 |
| C22 | C23 | 1.509435 |
| C22 | H50 | 1.097062 |
| C22 | H49 | 1.096097 |
| C23 | H51 | 1.089795 |
| C23 | H52 | 1.089925 |
| C23 | H53 | 1.088683 |
| C24 | C26 | 1.387366 |
| C24 | C25 | 1.387691 |
| C25 | C27 | 1.386598 |
| C25 | H54 | 1.082557 |
| C26 | C28 | 1.385830 |
| C26 | H55 | 1.082069 |
| C27 | H56 | 1.082038 |
| C27 | C29 | 1.387043 |
| C28 | H57 | 1.082163 |
| C28 | C29 | 1.387900 |
| C29 | H58 | 1.081511 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04776815 | Eh |
| Nuclear Repulsion | 2992.11658852 | Eh |
| Electronic Energy | -4502.16435668 | Eh |
| One Electron Energy | -8013.72062644 | Eh |
| Two Electron Energy | 3511.55626976 | Eh |
| Potential Energy | -3014.01144025 | Eh |
| Kinetic Energy | 1503.96367210 | Eh |
| Virial Ratio | 2.00404537 | |
| Dispersion correction | -0.035418872 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.65595 | 20.33351 | -0.32244 |
| y | 19.51671 | -19.27945 | 0.23725 |
| z | 5.55403 | -5.47034 | 0.08369 |
| μ [Debye] | 1.03953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04776815 | Eh |
| Final Single Point Energy | -1510.08318702 | |
| Nuclear Repulsion | 2992.11658852 | Eh |
| Dispersion correction | -0.035418872 | Eh |
Report data
This HTML file
