GENERAL INFO
| Title: | Silafluofen_CONF213_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408878 |
| 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 | 1.885719 |
| Si1 | C7 | 1.877852 |
| Si1 | C9 | 1.885083 |
| Si1 | C5 | 1.899192 |
| F2 | C21 | 1.333825 |
| O3 | C16 | 1.340660 |
| O3 | C22 | 1.416006 |
| O4 | C24 | 1.360593 |
| O4 | C19 | 1.364666 |
| C5 | H30 | 1.095309 |
| C5 | C6 | 1.534882 |
| C5 | H31 | 1.095310 |
| C6 | H33 | 1.095573 |
| C6 | H32 | 1.093850 |
| C6 | C10 | 1.530978 |
| C7 | C11 | 1.400442 |
| C7 | C12 | 1.392350 |
| C8 | H35 | 1.091433 |
| C8 | H34 | 1.090897 |
| C8 | H36 | 1.091714 |
| C9 | H37 | 1.091250 |
| C9 | H39 | 1.091393 |
| C9 | H38 | 1.090733 |
| C10 | C13 | 1.501706 |
| C10 | H40 | 1.093803 |
| C10 | H41 | 1.092028 |
| C11 | C14 | 1.379640 |
| C11 | H42 | 1.084342 |
| C12 | H43 | 1.084253 |
| C12 | C15 | 1.390908 |
| C13 | C18 | 1.390389 |
| C13 | C17 | 1.391762 |
| C14 | H44 | 1.082517 |
| C14 | C16 | 1.397320 |
| C15 | C16 | 1.392477 |
| C15 | H45 | 1.081875 |
| C17 | C19 | 1.382671 |
| C17 | H46 | 1.083837 |
| C18 | C20 | 1.388034 |
| C18 | H47 | 1.082981 |
| C19 | C21 | 1.386996 |
| C20 | C21 | 1.379185 |
| C20 | H48 | 1.081890 |
| C22 | H49 | 1.095841 |
| C22 | H50 | 1.096569 |
| C22 | C23 | 1.509757 |
| C23 | H52 | 1.089097 |
| C23 | H53 | 1.089754 |
| C23 | H51 | 1.089305 |
| C24 | C26 | 1.391291 |
| C24 | C25 | 1.389154 |
| C25 | C27 | 1.388564 |
| C25 | H54 | 1.081683 |
| C26 | H55 | 1.082168 |
| C26 | C28 | 1.383857 |
| C27 | H56 | 1.082196 |
| C27 | C29 | 1.385081 |
| C28 | H57 | 1.082276 |
| C28 | C29 | 1.388809 |
| C29 | H58 | 1.081436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04993472 | Eh |
| Nuclear Repulsion | 2941.63596484 | Eh |
| Electronic Energy | -4451.68589956 | Eh |
| One Electron Energy | -7912.42191231 | Eh |
| Two Electron Energy | 3460.73601274 | Eh |
| Potential Energy | -3014.00306444 | Eh |
| Kinetic Energy | 1503.95312972 | Eh |
| Virial Ratio | 2.00405385 | |
| Dispersion correction | -0.033624539 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.63827 | 18.38981 | -0.24846 |
| y | 23.13009 | -22.79806 | 0.33202 |
| z | 3.06463 | -3.24492 | -0.18029 |
| μ [Debye] | 1.14938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04993472 | Eh |
| Final Single Point Energy | -1510.08355926 | |
| Nuclear Repulsion | 2941.63596484 | Eh |
| Dispersion correction | -0.033624539 | Eh |
Report data
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