GENERAL INFO
| Title: | Silafluofen_CONF86_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408808 |
| 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 | C9 | 1.885910 |
| Si1 | C7 | 1.877664 |
| Si1 | C8 | 1.883928 |
| Si1 | C5 | 1.900625 |
| F2 | C21 | 1.334084 |
| O3 | C22 | 1.416272 |
| O3 | C16 | 1.341057 |
| O4 | C19 | 1.364692 |
| O4 | C24 | 1.359166 |
| C5 | H30 | 1.094886 |
| C5 | C6 | 1.535299 |
| C5 | H31 | 1.094647 |
| C6 | H32 | 1.094980 |
| C6 | H33 | 1.093890 |
| C6 | C10 | 1.530142 |
| C7 | C11 | 1.392235 |
| C7 | C12 | 1.400241 |
| C8 | H35 | 1.091285 |
| C8 | H34 | 1.090613 |
| C8 | H36 | 1.091345 |
| C9 | H39 | 1.091556 |
| C9 | H38 | 1.090595 |
| C9 | H37 | 1.091266 |
| C10 | H40 | 1.091340 |
| C10 | C13 | 1.502212 |
| C10 | H41 | 1.094450 |
| C11 | H42 | 1.083950 |
| C11 | C14 | 1.389322 |
| C12 | H43 | 1.084598 |
| C12 | C15 | 1.380381 |
| C13 | C18 | 1.392388 |
| C13 | C17 | 1.390842 |
| C14 | H44 | 1.081343 |
| C14 | C16 | 1.392280 |
| C15 | H45 | 1.082569 |
| C15 | C16 | 1.397407 |
| C17 | H46 | 1.084239 |
| C17 | C19 | 1.385978 |
| C18 | C20 | 1.385842 |
| C18 | H47 | 1.083180 |
| C19 | C21 | 1.385782 |
| C20 | H48 | 1.081843 |
| C20 | C21 | 1.380401 |
| C22 | C23 | 1.509658 |
| C22 | H49 | 1.096656 |
| C22 | H50 | 1.093489 |
| C23 | H51 | 1.089621 |
| C23 | H53 | 1.089391 |
| C23 | H52 | 1.089457 |
| C24 | C25 | 1.389333 |
| C24 | C26 | 1.391569 |
| C25 | C27 | 1.388778 |
| C25 | H54 | 1.081499 |
| C26 | H55 | 1.082046 |
| C26 | C28 | 1.383621 |
| C27 | C29 | 1.385480 |
| C27 | H56 | 1.082329 |
| C28 | C29 | 1.389169 |
| C28 | H57 | 1.082202 |
| C29 | H58 | 1.081349 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04946700 | Eh |
| Nuclear Repulsion | 2974.15487058 | Eh |
| Electronic Energy | -4484.20433758 | Eh |
| One Electron Energy | -7977.41744412 | Eh |
| Two Electron Energy | 3493.21310654 | Eh |
| Potential Energy | -3014.00789641 | Eh |
| Kinetic Energy | 1503.95842941 | Eh |
| Virial Ratio | 2.00405000 | |
| Dispersion correction | -0.034828632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.53746 | 19.12529 | -0.41217 |
| y | 24.18606 | -23.74809 | 0.43797 |
| z | -0.25276 | -0.16440 | -0.41716 |
| μ [Debye] | 1.86043 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.049467 | Eh |
| Final Single Point Energy | -1510.08429564 | |
| Nuclear Repulsion | 2974.15487058 | Eh |
| Dispersion correction | -0.034828632 | Eh |
Report data
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