GENERAL INFO
| Title: | Silafluofen_CONF126_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415705 |
| 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 | C7 | 1.875416 |
| Si1 | C9 | 1.884295 |
| Si1 | C8 | 1.884796 |
| Si1 | C5 | 1.891111 |
| F2 | C21 | 1.335459 |
| O3 | C16 | 1.346529 |
| O3 | C22 | 1.411309 |
| O4 | C24 | 1.362497 |
| O4 | C19 | 1.359344 |
| C5 | H31 | 1.096088 |
| C5 | H30 | 1.094219 |
| C5 | C6 | 1.530889 |
| C6 | C10 | 1.531707 |
| C6 | H32 | 1.092938 |
| C6 | H33 | 1.094764 |
| C7 | C11 | 1.389606 |
| C7 | C12 | 1.400917 |
| C8 | H36 | 1.091245 |
| C8 | H34 | 1.091107 |
| C8 | H35 | 1.091242 |
| C9 | H39 | 1.091251 |
| C9 | H38 | 1.090702 |
| C9 | H37 | 1.091232 |
| C10 | H40 | 1.094306 |
| C10 | C13 | 1.505520 |
| C10 | H41 | 1.093111 |
| C11 | C14 | 1.391261 |
| C11 | H42 | 1.084071 |
| C12 | H43 | 1.084766 |
| C12 | C15 | 1.378205 |
| C13 | C17 | 1.393690 |
| C13 | C18 | 1.389181 |
| C14 | H44 | 1.081379 |
| C14 | C16 | 1.390454 |
| C15 | H45 | 1.081788 |
| C15 | C16 | 1.395629 |
| C17 | H46 | 1.083526 |
| C17 | C19 | 1.382096 |
| C18 | H47 | 1.082850 |
| C18 | C20 | 1.389564 |
| C19 | C21 | 1.390264 |
| C20 | H48 | 1.082027 |
| C20 | C21 | 1.377285 |
| C22 | C23 | 1.510512 |
| C22 | H50 | 1.096882 |
| C22 | H49 | 1.096723 |
| C23 | H53 | 1.089404 |
| C23 | H51 | 1.089680 |
| C23 | H52 | 1.089657 |
| C24 | C25 | 1.389622 |
| C24 | C26 | 1.387679 |
| C25 | C27 | 1.383439 |
| C25 | H54 | 1.082252 |
| C26 | H55 | 1.082381 |
| C26 | C28 | 1.388342 |
| C27 | H56 | 1.082474 |
| C27 | C29 | 1.388976 |
| C28 | H57 | 1.082092 |
| C28 | C29 | 1.385035 |
| C29 | H58 | 1.081321 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04881924 | Eh |
| Nuclear Repulsion | 2968.65460119 | Eh |
| Electronic Energy | -4478.70342043 | Eh |
| One Electron Energy | -7967.07028501 | Eh |
| Two Electron Energy | 3488.36686458 | Eh |
| Potential Energy | -3014.01317291 | Eh |
| Kinetic Energy | 1503.96435367 | Eh |
| Virial Ratio | 2.00404562 | |
| Dispersion correction | -0.033196327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.65670 | 15.46194 | -0.19476 |
| y | 6.58485 | -6.97071 | -0.38586 |
| z | 20.56512 | -19.80721 | 0.75790 |
| μ [Debye] | 2.21769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04881924 | Eh |
| Final Single Point Energy | -1510.08201557 | |
| Nuclear Repulsion | 2968.65460119 | Eh |
| Dispersion correction | -0.033196327 | Eh |
Report data
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