GENERAL INFO
| Title: | Silafluofen_CONF46_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463524 |
| 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 | C9 | 1.886543 |
| Si1 | C8 | 1.886152 |
| Si1 | C7 | 1.878584 |
| Si1 | C5 | 1.906156 |
| F2 | C21 | 1.334840 |
| O3 | C16 | 1.344468 |
| O3 | C22 | 1.410725 |
| O4 | C24 | 1.363336 |
| O4 | C19 | 1.360407 |
| C5 | H30 | 1.094803 |
| C5 | C6 | 1.529724 |
| C5 | H31 | 1.095770 |
| C6 | H33 | 1.092707 |
| C6 | H32 | 1.094029 |
| C6 | C10 | 1.528451 |
| C7 | C12 | 1.393115 |
| C7 | C11 | 1.398471 |
| C8 | H34 | 1.090733 |
| C8 | H36 | 1.091381 |
| C8 | H35 | 1.091543 |
| C9 | H39 | 1.091419 |
| C9 | H38 | 1.091561 |
| C9 | H37 | 1.090661 |
| C10 | H41 | 1.093181 |
| C10 | H40 | 1.093391 |
| C10 | C13 | 1.501963 |
| C11 | H42 | 1.084143 |
| C11 | C14 | 1.383140 |
| C12 | H43 | 1.085113 |
| C12 | C15 | 1.387518 |
| C13 | C18 | 1.389651 |
| C13 | C17 | 1.391081 |
| C14 | C16 | 1.395386 |
| C14 | H44 | 1.083070 |
| C15 | H45 | 1.081374 |
| C15 | C16 | 1.392719 |
| C17 | H46 | 1.085175 |
| C17 | C19 | 1.384751 |
| C18 | C20 | 1.387934 |
| C18 | H47 | 1.082829 |
| C19 | C21 | 1.388098 |
| C20 | H48 | 1.081835 |
| C20 | C21 | 1.379488 |
| C22 | H49 | 1.096872 |
| C22 | C23 | 1.511025 |
| C22 | H50 | 1.096912 |
| C23 | H51 | 1.089755 |
| C23 | H53 | 1.089490 |
| C23 | H52 | 1.089454 |
| C24 | C26 | 1.387454 |
| C24 | C25 | 1.389914 |
| C25 | C27 | 1.386696 |
| C25 | H54 | 1.081724 |
| C26 | H55 | 1.081394 |
| C26 | C28 | 1.384076 |
| C27 | C29 | 1.387007 |
| C27 | H56 | 1.082231 |
| C28 | C29 | 1.387521 |
| C28 | H57 | 1.081619 |
| C29 | H58 | 1.081479 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04769085 | Eh |
| Nuclear Repulsion | 2981.19788050 | Eh |
| Electronic Energy | -4491.24557134 | Eh |
| One Electron Energy | -7991.82866223 | Eh |
| Two Electron Energy | 3500.58309089 | Eh |
| Potential Energy | -3014.01261258 | Eh |
| Kinetic Energy | 1503.96492174 | Eh |
| Virial Ratio | 2.00404449 | |
| Dispersion correction | -0.034471535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.27027 | 18.70886 | -0.56141 |
| y | 25.44376 | -24.73536 | 0.70840 |
| z | 5.31464 | -4.95420 | 0.36044 |
| μ [Debye] | 2.47342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04769085 | Eh |
| Final Single Point Energy | -1510.08216238 | |
| Nuclear Repulsion | 2981.1978805 | Eh |
| Dispersion correction | -0.034471535 | Eh |
Report data
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