GENERAL INFO
| Title: | Silafluofen_CONF76_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444779 |
| 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 | 1.878583 |
| Si1 | C8 | 1.885663 |
| Si1 | C9 | 1.885989 |
| Si1 | C5 | 1.901034 |
| F2 | C21 | 1.334603 |
| O3 | C22 | 1.416337 |
| O3 | C16 | 1.341875 |
| O4 | C19 | 1.365121 |
| O4 | C24 | 1.360168 |
| C5 | C6 | 1.530590 |
| C5 | H30 | 1.095240 |
| C5 | H31 | 1.095696 |
| C6 | H33 | 1.094635 |
| C6 | C10 | 1.534130 |
| C6 | H32 | 1.093929 |
| C7 | C11 | 1.393789 |
| C7 | C12 | 1.398210 |
| C8 | H34 | 1.091387 |
| C8 | H35 | 1.090673 |
| C8 | H36 | 1.091306 |
| C9 | H39 | 1.091481 |
| C9 | H38 | 1.090995 |
| C9 | H37 | 1.091449 |
| C10 | H41 | 1.092420 |
| C10 | H40 | 1.093133 |
| C10 | C13 | 1.503995 |
| C11 | H42 | 1.084760 |
| C11 | C14 | 1.388579 |
| C12 | H43 | 1.084251 |
| C12 | C15 | 1.381121 |
| C13 | C18 | 1.391600 |
| C13 | C17 | 1.391361 |
| C14 | H44 | 1.081209 |
| C14 | C16 | 1.393818 |
| C15 | C16 | 1.396109 |
| C15 | H45 | 1.082525 |
| C17 | H46 | 1.082149 |
| C17 | C19 | 1.384565 |
| C18 | C20 | 1.386854 |
| C18 | H47 | 1.083322 |
| C19 | C21 | 1.387225 |
| C20 | C21 | 1.379672 |
| C20 | H48 | 1.081955 |
| C22 | H50 | 1.094230 |
| C22 | H49 | 1.089943 |
| C22 | C23 | 1.517249 |
| C23 | H53 | 1.089750 |
| C23 | H52 | 1.090554 |
| C23 | H51 | 1.089771 |
| C24 | C25 | 1.391225 |
| C24 | C26 | 1.388805 |
| C25 | C27 | 1.384383 |
| C25 | H54 | 1.082253 |
| C26 | H55 | 1.081837 |
| C26 | C28 | 1.388517 |
| C27 | H56 | 1.082259 |
| C27 | C29 | 1.388906 |
| C28 | H57 | 1.082135 |
| C28 | C29 | 1.385599 |
| C29 | H58 | 1.081590 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04787930 | Eh |
| Nuclear Repulsion | 2994.42565932 | Eh |
| Electronic Energy | -4504.47353862 | Eh |
| One Electron Energy | -8018.20965714 | Eh |
| Two Electron Energy | 3513.73611852 | Eh |
| Potential Energy | -3013.98910365 | Eh |
| Kinetic Energy | 1503.94122435 | Eh |
| Virial Ratio | 2.00406043 | |
| Dispersion correction | -0.034954264 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.98739 | 17.85441 | -0.13298 |
| y | 21.69351 | -21.42305 | 0.27046 |
| z | 4.62134 | -4.78487 | -0.16353 |
| μ [Debye] | 0.87155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0478793 | Eh |
| Final Single Point Energy | -1510.08283357 | |
| Nuclear Repulsion | 2994.42565932 | Eh |
| Dispersion correction | -0.034954264 | Eh |
Report data
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