GENERAL INFO
| Title: | Silafluofen_CONF366_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404708 |
| 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 | 1.890064 |
| Si1 | C8 | 1.884451 |
| Si1 | C7 | 1.878533 |
| Si1 | C9 | 1.884618 |
| F2 | C21 | 1.335237 |
| O3 | C16 | 1.345280 |
| O3 | C22 | 1.414740 |
| O4 | C24 | 1.365358 |
| O4 | C19 | 1.354805 |
| C5 | H30 | 1.095744 |
| C5 | C6 | 1.527075 |
| C5 | H31 | 1.095706 |
| C6 | C10 | 1.534439 |
| C6 | H32 | 1.093711 |
| C6 | H33 | 1.095131 |
| C7 | C12 | 1.393554 |
| C7 | C11 | 1.397581 |
| C8 | H35 | 1.091257 |
| C8 | H36 | 1.091062 |
| C8 | H34 | 1.091360 |
| C9 | H38 | 1.091294 |
| C9 | H37 | 1.090656 |
| C9 | H39 | 1.091423 |
| C10 | H40 | 1.093390 |
| C10 | H41 | 1.093062 |
| C10 | C13 | 1.502568 |
| C11 | H42 | 1.083803 |
| C11 | C14 | 1.382051 |
| C12 | H43 | 1.084917 |
| C12 | C15 | 1.388314 |
| C13 | C17 | 1.393817 |
| C13 | C18 | 1.387851 |
| C14 | H44 | 1.082766 |
| C14 | C16 | 1.394466 |
| C15 | H45 | 1.081523 |
| C15 | C16 | 1.393168 |
| C17 | C19 | 1.385760 |
| C17 | H46 | 1.083329 |
| C18 | H47 | 1.082435 |
| C18 | C20 | 1.388686 |
| C19 | C21 | 1.392630 |
| C20 | C21 | 1.375401 |
| C20 | H48 | 1.081962 |
| C22 | C23 | 1.509875 |
| C22 | H50 | 1.096195 |
| C22 | H49 | 1.096725 |
| C23 | H51 | 1.089553 |
| C23 | H52 | 1.089575 |
| C23 | H53 | 1.089670 |
| C24 | C25 | 1.387530 |
| C24 | C26 | 1.389976 |
| C25 | C27 | 1.386077 |
| C25 | H54 | 1.082101 |
| C26 | H55 | 1.083381 |
| C26 | C28 | 1.387543 |
| C27 | H56 | 1.082030 |
| C27 | C29 | 1.386690 |
| C28 | H57 | 1.081180 |
| C28 | C29 | 1.387324 |
| C29 | H58 | 1.081640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05144491 | Eh |
| Nuclear Repulsion | 2943.45068427 | Eh |
| Electronic Energy | -4453.50212918 | Eh |
| One Electron Energy | -7916.10928417 | Eh |
| Two Electron Energy | 3462.60715499 | Eh |
| Potential Energy | -3014.00544601 | Eh |
| Kinetic Energy | 1503.95400109 | Eh |
| Virial Ratio | 2.00405428 | |
| Dispersion correction | -0.032558586 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.27410 | 14.07350 | -0.20060 |
| y | 19.60960 | -19.28682 | 0.32278 |
| z | 13.76785 | -13.34326 | 0.42458 |
| μ [Debye] | 1.44838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05144491 | Eh |
| Final Single Point Energy | -1510.0840035 | |
| Nuclear Repulsion | 2943.45068427 | Eh |
| Dispersion correction | -0.032558586 | Eh |
Report data
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