GENERAL INFO
| Title: | Silafluofen_CONF366_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444658 |
| 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 | C5 | 1.891346 |
| Si1 | C8 | 1.882714 |
| Si1 | C7 | 1.883822 |
| Si1 | C9 | 1.881534 |
| F2 | C21 | 1.341670 |
| O3 | C16 | 1.346391 |
| O3 | C22 | 1.421383 |
| O4 | C24 | 1.371149 |
| O4 | C19 | 1.359188 |
| C5 | H30 | 1.095419 |
| C5 | C6 | 1.527885 |
| C5 | H31 | 1.096151 |
| C6 | C10 | 1.529455 |
| C6 | H32 | 1.093184 |
| C6 | H33 | 1.094792 |
| C7 | C12 | 1.393855 |
| C7 | C11 | 1.400705 |
| C8 | H35 | 1.091841 |
| C8 | H36 | 1.092221 |
| C8 | H34 | 1.092660 |
| C9 | H38 | 1.092020 |
| C9 | H37 | 1.092054 |
| C9 | H39 | 1.092498 |
| C10 | H40 | 1.094664 |
| C10 | H41 | 1.092965 |
| C10 | C13 | 1.506222 |
| C11 | H42 | 1.084352 |
| C11 | C14 | 1.382885 |
| C12 | H43 | 1.084633 |
| C12 | C15 | 1.390499 |
| C13 | C17 | 1.395548 |
| C13 | C18 | 1.389733 |
| C14 | C16 | 1.396130 |
| C14 | H44 | 1.083528 |
| C15 | H45 | 1.081748 |
| C15 | C16 | 1.392416 |
| C17 | H46 | 1.083528 |
| C17 | C19 | 1.385739 |
| C18 | H47 | 1.082746 |
| C18 | C20 | 1.390008 |
| C19 | C21 | 1.390703 |
| C20 | H48 | 1.082679 |
| C20 | C21 | 1.375085 |
| C22 | C23 | 1.508190 |
| C22 | H50 | 1.095269 |
| C22 | H49 | 1.095414 |
| C23 | H51 | 1.090559 |
| C23 | H52 | 1.090991 |
| C23 | H53 | 1.090157 |
| C24 | C26 | 1.385963 |
| C24 | C25 | 1.389363 |
| C25 | H54 | 1.083023 |
| C25 | C27 | 1.386908 |
| C26 | H55 | 1.082714 |
| C26 | C28 | 1.388553 |
| C27 | H56 | 1.082403 |
| C27 | C29 | 1.389239 |
| C28 | H57 | 1.082219 |
| C28 | C29 | 1.387319 |
| C29 | H58 | 1.082099 |
Solvation input
| CPCM Dielectric | -0.02397052Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.07112556 | Eh |
| Nuclear Repulsion | 2940.52278328 | Eh |
| Electronic Energy | -4450.59390884 | Eh |
| One Electron Energy | -7911.74839937 | Eh |
| Two Electron Energy | 3461.15449053 | Eh |
| Potential Energy | -3013.97504250 | Eh |
| Kinetic Energy | 1503.90391694 | Eh |
| Virial Ratio | 2.00410080 | |
| Dispersion correction | -0.031971487 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.50199 | 14.91947 | -0.58252 |
| y | 20.36693 | -20.03498 | 0.33194 |
| z | 13.25619 | -12.68836 | 0.56783 |
| μ [Debye] | 2.23323 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07112556 | Eh |
| Final Single Point Energy | -1510.10309705 | |
| CPCM Dielectric | -0.02397052 | Eh |
| Nuclear Repulsion | 2940.52278328 | Eh |
| Dispersion correction | -0.031971487 | Eh |
Report data
This HTML file
