GENERAL INFO
| Title: | Silafluofen_CONF88_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463556 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C8 | 1.884148 |
| Si1 | C7 | 1.876312 |
| Si1 | C9 | 1.884759 |
| Si1 | C5 | 1.892815 |
| F2 | C21 | 1.335322 |
| O3 | C22 | 1.415311 |
| O3 | C16 | 1.344010 |
| O4 | C24 | 1.360291 |
| O4 | C19 | 1.361715 |
| C5 | C6 | 1.527278 |
| C5 | H31 | 1.095256 |
| C5 | H30 | 1.096302 |
| C6 | C10 | 1.530453 |
| C6 | H33 | 1.093547 |
| C6 | H32 | 1.094356 |
| C7 | C11 | 1.398119 |
| C7 | C12 | 1.393225 |
| C8 | H36 | 1.091163 |
| C8 | H34 | 1.090894 |
| C8 | H35 | 1.091416 |
| C9 | H39 | 1.091256 |
| C9 | H38 | 1.091020 |
| C9 | H37 | 1.091356 |
| C10 | H41 | 1.094195 |
| C10 | H40 | 1.093117 |
| C10 | C13 | 1.505858 |
| C11 | C14 | 1.382770 |
| C11 | H42 | 1.083995 |
| C12 | H43 | 1.085324 |
| C12 | C15 | 1.386428 |
| C13 | C17 | 1.394238 |
| C13 | C18 | 1.389364 |
| C14 | H44 | 1.082538 |
| C14 | C16 | 1.394815 |
| C15 | C16 | 1.392403 |
| C15 | H45 | 1.080266 |
| C17 | C19 | 1.383714 |
| C17 | H46 | 1.083538 |
| C18 | H47 | 1.082548 |
| C18 | C20 | 1.389071 |
| C19 | C21 | 1.390636 |
| C20 | H48 | 1.081888 |
| C20 | C21 | 1.376797 |
| C22 | H50 | 1.096162 |
| C22 | C23 | 1.509928 |
| C22 | H49 | 1.096124 |
| C23 | H53 | 1.089593 |
| C23 | H51 | 1.089938 |
| C23 | H52 | 1.089604 |
| C24 | C25 | 1.390733 |
| C24 | C26 | 1.388362 |
| C25 | C27 | 1.383889 |
| C25 | H54 | 1.082059 |
| C26 | C28 | 1.388569 |
| C26 | H55 | 1.082272 |
| C27 | C29 | 1.388705 |
| C27 | H56 | 1.082164 |
| C28 | C29 | 1.385469 |
| C28 | H57 | 1.082043 |
| C29 | H58 | 1.081285 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05110199 | Eh |
| Nuclear Repulsion | 2955.90100187 | Eh |
| Electronic Energy | -4465.95210385 | Eh |
| One Electron Energy | -7940.94531748 | Eh |
| Two Electron Energy | 3474.99321363 | Eh |
| Potential Energy | -3014.00727739 | Eh |
| Kinetic Energy | 1503.95617541 | Eh |
| Virial Ratio | 2.00405260 | |
| Dispersion correction | -0.033658811 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.98512 | 16.76764 | -0.21747 |
| y | 19.97742 | -20.16151 | -0.18409 |
| z | 5.28643 | -5.18277 | 0.10366 |
| μ [Debye] | 0.77067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05110199 | Eh |
| Final Single Point Energy | -1510.0847608 | |
| Nuclear Repulsion | 2955.90100187 | Eh |
| Dispersion correction | -0.033658811 | Eh |
Report data
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