GENERAL INFO
| Title: | Silafluofen_CONF239_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415689 |
| 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 | 1.890333 |
| Si1 | C8 | 1.885133 |
| Si1 | C7 | 1.877448 |
| Si1 | C9 | 1.884595 |
| F2 | C21 | 1.334351 |
| O3 | C16 | 1.346930 |
| O3 | C22 | 1.412352 |
| O4 | C24 | 1.364758 |
| O4 | C19 | 1.355504 |
| C5 | H30 | 1.096543 |
| C5 | H31 | 1.095528 |
| C5 | C6 | 1.526387 |
| C6 | C10 | 1.533562 |
| C6 | H32 | 1.094168 |
| C6 | H33 | 1.094250 |
| C7 | C12 | 1.400268 |
| C7 | C11 | 1.390284 |
| C8 | H36 | 1.091247 |
| C8 | H34 | 1.091126 |
| C8 | H35 | 1.091451 |
| C9 | H37 | 1.091178 |
| C9 | H39 | 1.090619 |
| C9 | H38 | 1.091565 |
| C10 | H40 | 1.093298 |
| C10 | H41 | 1.093345 |
| C10 | C13 | 1.502369 |
| C11 | H42 | 1.083860 |
| C11 | C14 | 1.390582 |
| C12 | H43 | 1.085110 |
| C12 | C15 | 1.379694 |
| C13 | C17 | 1.392937 |
| C13 | C18 | 1.389446 |
| C14 | H44 | 1.081471 |
| C14 | C16 | 1.389812 |
| C15 | C16 | 1.396090 |
| C15 | H45 | 1.083139 |
| C17 | H46 | 1.083886 |
| C17 | C19 | 1.386237 |
| C18 | H47 | 1.082496 |
| C18 | C20 | 1.388009 |
| C19 | C21 | 1.390697 |
| C20 | H48 | 1.081927 |
| C20 | C21 | 1.376540 |
| C22 | C23 | 1.510765 |
| C22 | H49 | 1.096833 |
| C22 | H50 | 1.096698 |
| C23 | H52 | 1.089682 |
| C23 | H51 | 1.089343 |
| C23 | H53 | 1.089876 |
| C24 | C25 | 1.387496 |
| C24 | C26 | 1.389340 |
| C25 | C27 | 1.385888 |
| C25 | H54 | 1.082243 |
| C26 | H55 | 1.082836 |
| C26 | C28 | 1.386394 |
| C27 | H56 | 1.082158 |
| C27 | C29 | 1.386918 |
| C28 | H57 | 1.081774 |
| C28 | C29 | 1.387583 |
| C29 | H58 | 1.081715 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05101336 | Eh |
| Nuclear Repulsion | 2882.59538874 | Eh |
| Electronic Energy | -4392.64640210 | Eh |
| One Electron Energy | -7794.39792717 | Eh |
| Two Electron Energy | 3401.75152507 | Eh |
| Potential Energy | -3014.00766395 | Eh |
| Kinetic Energy | 1503.95665059 | Eh |
| Virial Ratio | 2.00405222 | |
| Dispersion correction | -0.030531604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.91872 | 12.72443 | -0.19430 |
| y | 23.88867 | -23.08928 | 0.79938 |
| z | 23.23954 | -21.92352 | 1.31602 |
| μ [Debye] | 3.94484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05101336 | Eh |
| Final Single Point Energy | -1510.08154496 | |
| Nuclear Repulsion | 2882.59538874 | Eh |
| Dispersion correction | -0.030531604 | Eh |
Report data
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