GENERAL INFO
| Title: | Silafluofen_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444791 |
| 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 | 1.906870 |
| Si1 | C9 | 1.885011 |
| Si1 | C7 | 1.878154 |
| Si1 | C8 | 1.885966 |
| F2 | C21 | 1.333784 |
| O3 | C22 | 1.415207 |
| O3 | C16 | 1.340313 |
| O4 | C24 | 1.360121 |
| O4 | C19 | 1.364454 |
| C5 | H31 | 1.094732 |
| C5 | C6 | 1.528410 |
| C5 | H30 | 1.095809 |
| C6 | H33 | 1.094507 |
| C6 | H32 | 1.092538 |
| C6 | C10 | 1.530039 |
| C7 | C12 | 1.398531 |
| C7 | C11 | 1.393759 |
| C8 | H34 | 1.091324 |
| C8 | H35 | 1.091529 |
| C8 | H36 | 1.091109 |
| C9 | H37 | 1.090648 |
| C9 | H38 | 1.091352 |
| C9 | H39 | 1.091610 |
| C10 | C13 | 1.500853 |
| C10 | H40 | 1.092665 |
| C10 | H41 | 1.093563 |
| C11 | H42 | 1.085376 |
| C11 | C14 | 1.387954 |
| C12 | C15 | 1.381796 |
| C12 | H43 | 1.083932 |
| C13 | C17 | 1.393357 |
| C13 | C18 | 1.388991 |
| C14 | H44 | 1.081226 |
| C14 | C16 | 1.394056 |
| C15 | C16 | 1.396054 |
| C15 | H45 | 1.082420 |
| C17 | H46 | 1.084661 |
| C17 | C19 | 1.382592 |
| C18 | H47 | 1.082947 |
| C18 | C20 | 1.387626 |
| C19 | C21 | 1.388664 |
| C20 | H48 | 1.081714 |
| C20 | C21 | 1.378157 |
| C22 | C23 | 1.509731 |
| C22 | H50 | 1.095431 |
| C22 | H49 | 1.096881 |
| C23 | H51 | 1.089664 |
| C23 | H52 | 1.088902 |
| C23 | H53 | 1.089714 |
| C24 | C26 | 1.390779 |
| C24 | C25 | 1.389147 |
| C25 | H54 | 1.081832 |
| C25 | C27 | 1.388781 |
| C26 | H55 | 1.081988 |
| C26 | C28 | 1.383445 |
| C27 | H56 | 1.082200 |
| C27 | C29 | 1.385390 |
| C28 | H57 | 1.082208 |
| C28 | C29 | 1.388931 |
| C29 | H58 | 1.081352 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05012798 | Eh |
| Nuclear Repulsion | 2984.59989967 | Eh |
| Electronic Energy | -4494.65002764 | Eh |
| One Electron Energy | -7998.49518442 | Eh |
| Two Electron Energy | 3503.84515678 | Eh |
| Potential Energy | -3014.01628688 | Eh |
| Kinetic Energy | 1503.96615890 | Eh |
| Virial Ratio | 2.00404528 | |
| Dispersion correction | -0.034924397 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.77160 | 19.34817 | -0.42343 |
| y | 23.61152 | -23.17108 | 0.44045 |
| z | -1.84744 | 1.20937 | -0.63807 |
| μ [Debye] | 2.24546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05012798 | Eh |
| Final Single Point Energy | -1510.08505237 | |
| Nuclear Repulsion | 2984.59989967 | Eh |
| Dispersion correction | -0.034924397 | Eh |
Report data
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