GENERAL INFO
| Title: | Silafluofen_CONF527_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444795 |
| 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 | 1.884305 |
| Si1 | C7 | 1.877141 |
| Si1 | C9 | 1.883283 |
| Si1 | C5 | 1.898576 |
| F2 | C21 | 1.334070 |
| O3 | C16 | 1.342103 |
| O3 | C22 | 1.415451 |
| O4 | C19 | 1.363996 |
| O4 | C24 | 1.361287 |
| C5 | H30 | 1.094502 |
| C5 | C6 | 1.528345 |
| C5 | H31 | 1.096493 |
| C6 | H32 | 1.094194 |
| C6 | H33 | 1.092896 |
| C6 | C10 | 1.531505 |
| C7 | C12 | 1.399438 |
| C7 | C11 | 1.392625 |
| C8 | H36 | 1.091340 |
| C8 | H35 | 1.090961 |
| C8 | H34 | 1.091004 |
| C9 | H37 | 1.091345 |
| C9 | H39 | 1.091125 |
| C9 | H38 | 1.090761 |
| C10 | C13 | 1.503205 |
| C10 | H41 | 1.094014 |
| C10 | H40 | 1.092703 |
| C11 | H42 | 1.084136 |
| C11 | C14 | 1.388985 |
| C12 | C15 | 1.380529 |
| C12 | H43 | 1.084712 |
| C13 | C17 | 1.394666 |
| C13 | C18 | 1.388156 |
| C14 | C16 | 1.392191 |
| C14 | H44 | 1.081467 |
| C15 | H45 | 1.082564 |
| C15 | C16 | 1.396694 |
| C17 | C19 | 1.381173 |
| C17 | H46 | 1.084278 |
| C18 | H47 | 1.082764 |
| C18 | C20 | 1.389556 |
| C19 | C21 | 1.389861 |
| C20 | H48 | 1.081826 |
| C20 | C21 | 1.377264 |
| C22 | H50 | 1.096881 |
| C22 | H49 | 1.094976 |
| C22 | C23 | 1.509970 |
| C23 | H51 | 1.089740 |
| C23 | H53 | 1.089455 |
| C23 | H52 | 1.089468 |
| C24 | C25 | 1.390877 |
| C24 | C26 | 1.389087 |
| C25 | H54 | 1.082064 |
| C25 | C27 | 1.383799 |
| C26 | H55 | 1.081874 |
| C26 | C28 | 1.388787 |
| C27 | C29 | 1.389153 |
| C27 | H56 | 1.082164 |
| C28 | C29 | 1.385574 |
| C28 | H57 | 1.082298 |
| C29 | H58 | 1.081386 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04981072 | Eh |
| Nuclear Repulsion | 2924.90804937 | Eh |
| Electronic Energy | -4434.95786009 | Eh |
| One Electron Energy | -7878.96721725 | Eh |
| Two Electron Energy | 3444.00935715 | Eh |
| Potential Energy | -3014.00516333 | Eh |
| Kinetic Energy | 1503.95535261 | Eh |
| Virial Ratio | 2.00405229 | |
| Dispersion correction | -0.032251940 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.44796 | 18.13345 | -0.31451 |
| y | 21.66805 | -21.69692 | -0.02887 |
| z | 9.84594 | -9.33053 | 0.51541 |
| μ [Debye] | 1.53647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04981072 | Eh |
| Final Single Point Energy | -1510.08206266 | |
| Nuclear Repulsion | 2924.90804937 | Eh |
| Dispersion correction | -0.032251940 | Eh |
Report data
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