GENERAL INFO
| Title: | Silafluofen_CONF38_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408848 |
| 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 | 1.885384 |
| Si1 | C7 | 1.878747 |
| Si1 | C9 | 1.886155 |
| Si1 | C5 | 1.895414 |
| F2 | C21 | 1.334632 |
| O3 | C16 | 1.345560 |
| O3 | C22 | 1.410239 |
| O4 | C24 | 1.362863 |
| O4 | C19 | 1.359234 |
| C5 | H30 | 1.094819 |
| C5 | H31 | 1.095976 |
| C5 | C6 | 1.530236 |
| C6 | H33 | 1.094647 |
| C6 | C10 | 1.532844 |
| C6 | H32 | 1.094152 |
| C7 | C12 | 1.391158 |
| C7 | C11 | 1.401019 |
| C8 | H35 | 1.091282 |
| C8 | H36 | 1.090667 |
| C8 | H34 | 1.091305 |
| C9 | H37 | 1.091377 |
| C9 | H39 | 1.090916 |
| C9 | H38 | 1.091411 |
| C10 | H41 | 1.091784 |
| C10 | C13 | 1.504245 |
| C10 | H40 | 1.093477 |
| C11 | H42 | 1.084865 |
| C11 | C14 | 1.380162 |
| C12 | H43 | 1.083956 |
| C12 | C15 | 1.390055 |
| C13 | C18 | 1.392147 |
| C13 | C17 | 1.390047 |
| C14 | H44 | 1.082356 |
| C14 | C16 | 1.396191 |
| C15 | C16 | 1.391028 |
| C15 | H45 | 1.081461 |
| C17 | H46 | 1.083881 |
| C17 | C19 | 1.389729 |
| C18 | H47 | 1.083104 |
| C18 | C20 | 1.384560 |
| C19 | C21 | 1.387749 |
| C20 | H48 | 1.081893 |
| C20 | C21 | 1.379715 |
| C22 | H49 | 1.097080 |
| C22 | C23 | 1.510868 |
| C22 | H50 | 1.097009 |
| C23 | H51 | 1.089683 |
| C23 | H53 | 1.089935 |
| C23 | H52 | 1.089392 |
| C24 | C25 | 1.389085 |
| C24 | C26 | 1.389798 |
| C25 | C27 | 1.385959 |
| C25 | H54 | 1.082088 |
| C26 | H55 | 1.081673 |
| C26 | C28 | 1.386167 |
| C27 | C29 | 1.387164 |
| C27 | H56 | 1.082136 |
| C28 | C29 | 1.386022 |
| C28 | H57 | 1.081831 |
| C29 | H58 | 1.081145 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04804528 | Eh |
| Nuclear Repulsion | 2978.57617203 | Eh |
| Electronic Energy | -4488.62421731 | Eh |
| One Electron Energy | -7986.61299276 | Eh |
| Two Electron Energy | 3497.98877545 | Eh |
| Potential Energy | -3014.00104410 | Eh |
| Kinetic Energy | 1503.95299882 | Eh |
| Virial Ratio | 2.00405268 | |
| Dispersion correction | -0.034425797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.03771 | 14.79004 | -0.24767 |
| y | 29.89431 | -28.69371 | 1.20059 |
| z | -6.05365 | 5.17168 | -0.88196 |
| μ [Debye] | 3.83856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04804528 | Eh |
| Final Single Point Energy | -1510.08247108 | |
| Nuclear Repulsion | 2978.57617203 | Eh |
| Dispersion correction | -0.034425797 | Eh |
Report data
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