GENERAL INFO
| Title: | Silafluofen_CONF19_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408882 |
| 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 | 1.876257 |
| Si1 | C8 | 1.885394 |
| Si1 | C9 | 1.884280 |
| Si1 | C5 | 1.890618 |
| F2 | C21 | 1.337816 |
| O3 | C22 | 1.413813 |
| O3 | C16 | 1.344912 |
| O4 | C24 | 1.361818 |
| O4 | C19 | 1.359804 |
| C5 | H31 | 1.093450 |
| C5 | H30 | 1.095810 |
| C5 | C6 | 1.534235 |
| C6 | H32 | 1.095459 |
| C6 | H33 | 1.092386 |
| C6 | C10 | 1.532207 |
| C7 | C11 | 1.393274 |
| C7 | C12 | 1.397767 |
| C8 | H36 | 1.091336 |
| C8 | H34 | 1.090887 |
| C8 | H35 | 1.091367 |
| C9 | H37 | 1.091202 |
| C9 | H39 | 1.091218 |
| C9 | H38 | 1.091328 |
| C10 | H41 | 1.093873 |
| C10 | H40 | 1.092990 |
| C10 | C13 | 1.504856 |
| C11 | C14 | 1.386741 |
| C11 | H42 | 1.085177 |
| C12 | C15 | 1.382275 |
| C12 | H43 | 1.084163 |
| C13 | C17 | 1.393107 |
| C13 | C18 | 1.389128 |
| C14 | H44 | 1.081275 |
| C14 | C16 | 1.392490 |
| C15 | C16 | 1.394140 |
| C15 | H45 | 1.082632 |
| C17 | H46 | 1.083498 |
| C17 | C19 | 1.381115 |
| C18 | H47 | 1.082811 |
| C18 | C20 | 1.389918 |
| C19 | C21 | 1.388919 |
| C20 | C21 | 1.376556 |
| C20 | H48 | 1.081905 |
| C22 | H50 | 1.096887 |
| C22 | H49 | 1.095302 |
| C22 | C23 | 1.510903 |
| C23 | H51 | 1.089696 |
| C23 | H52 | 1.089728 |
| C23 | H53 | 1.089658 |
| C24 | C26 | 1.387490 |
| C24 | C25 | 1.390498 |
| C25 | H54 | 1.082551 |
| C25 | C27 | 1.382992 |
| C26 | C28 | 1.388378 |
| C26 | H55 | 1.081927 |
| C27 | C29 | 1.388872 |
| C27 | H56 | 1.082079 |
| C28 | H57 | 1.082083 |
| C28 | C29 | 1.384610 |
| C29 | H58 | 1.081172 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04848592 | Eh |
| Nuclear Repulsion | 3029.65057696 | Eh |
| Electronic Energy | -4539.69906288 | Eh |
| One Electron Energy | -8089.02865963 | Eh |
| Two Electron Energy | 3549.32959674 | Eh |
| Potential Energy | -3014.00876747 | Eh |
| Kinetic Energy | 1503.96028155 | Eh |
| Virial Ratio | 2.00404812 | |
| Dispersion correction | -0.035713570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.96489 | 18.67037 | -0.29452 |
| y | 8.68250 | -9.25802 | -0.57552 |
| z | 0.27185 | -0.32567 | -0.05382 |
| μ [Debye] | 1.64896 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04848592 | Eh |
| Final Single Point Energy | -1510.08419949 | |
| Nuclear Repulsion | 3029.65057696 | Eh |
| Dispersion correction | -0.035713570 | Eh |
Report data
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