GENERAL INFO
| Title: | Silafluofen_CONF490_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404692 |
| 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 | 1.884711 |
| Si1 | C9 | 1.883494 |
| Si1 | C7 | 1.878049 |
| Si1 | C5 | 1.897152 |
| F2 | C21 | 1.333819 |
| O3 | C22 | 1.412828 |
| O3 | C16 | 1.344409 |
| O4 | C19 | 1.363275 |
| O4 | C24 | 1.361144 |
| C5 | H31 | 1.095960 |
| C5 | C6 | 1.527127 |
| C5 | H30 | 1.094519 |
| C6 | H32 | 1.093941 |
| C6 | H33 | 1.093386 |
| C6 | C10 | 1.530679 |
| C7 | C11 | 1.399281 |
| C7 | C12 | 1.394045 |
| C8 | H35 | 1.090840 |
| C8 | H36 | 1.091561 |
| C8 | H34 | 1.091405 |
| C9 | H39 | 1.091141 |
| C9 | H37 | 1.091353 |
| C9 | H38 | 1.090914 |
| C10 | H40 | 1.092676 |
| C10 | C13 | 1.503601 |
| C10 | H41 | 1.094072 |
| C11 | H42 | 1.084335 |
| C11 | C14 | 1.381123 |
| C12 | H43 | 1.084735 |
| C12 | C15 | 1.388462 |
| C13 | C18 | 1.389768 |
| C13 | C17 | 1.392391 |
| C14 | H44 | 1.082662 |
| C14 | C16 | 1.395430 |
| C15 | C16 | 1.392058 |
| C15 | H45 | 1.082066 |
| C17 | C19 | 1.383558 |
| C17 | H46 | 1.084917 |
| C18 | C20 | 1.388150 |
| C18 | H47 | 1.082769 |
| C19 | C21 | 1.388380 |
| C20 | H48 | 1.082021 |
| C20 | C21 | 1.379463 |
| C22 | H50 | 1.097073 |
| C22 | C23 | 1.510919 |
| C22 | H49 | 1.096331 |
| C23 | H52 | 1.089728 |
| C23 | H53 | 1.090056 |
| C23 | H51 | 1.089600 |
| C24 | C25 | 1.389898 |
| C24 | C26 | 1.390611 |
| C25 | C27 | 1.388176 |
| C25 | H54 | 1.081772 |
| C26 | H55 | 1.082162 |
| C26 | C28 | 1.384342 |
| C27 | C29 | 1.386031 |
| C27 | H56 | 1.082306 |
| C28 | C29 | 1.388727 |
| C28 | H57 | 1.082579 |
| C29 | H58 | 1.081550 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04961578 | Eh |
| Nuclear Repulsion | 2904.46273557 | Eh |
| Electronic Energy | -4414.51235135 | Eh |
| One Electron Energy | -7837.84981712 | Eh |
| Two Electron Energy | 3423.33746578 | Eh |
| Potential Energy | -3013.99787686 | Eh |
| Kinetic Energy | 1503.94826108 | Eh |
| Virial Ratio | 2.00405689 | |
| Dispersion correction | -0.031844847 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.44240 | 16.07789 | -0.36450 |
| y | 26.93990 | -26.72099 | 0.21891 |
| z | 4.53862 | -4.28563 | 0.25298 |
| μ [Debye] | 1.25757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04961578 | Eh |
| Final Single Point Energy | -1510.08146062 | |
| Nuclear Repulsion | 2904.46273557 | Eh |
| Dispersion correction | -0.031844847 | Eh |
Report data
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