GENERAL INFO
| Title: | Silafluofen_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415411 |
| 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 | 1.881048 |
| Si1 | C9 | 1.885003 |
| Si1 | C8 | 1.882431 |
| Si1 | C5 | 1.897729 |
| F2 | C21 | 1.341049 |
| O3 | C16 | 1.345605 |
| O3 | C22 | 1.421547 |
| O4 | C24 | 1.367470 |
| O4 | C19 | 1.363094 |
| C5 | H30 | 1.095667 |
| C5 | H31 | 1.095870 |
| C5 | C6 | 1.528764 |
| C6 | H32 | 1.094475 |
| C6 | C10 | 1.527501 |
| C6 | H33 | 1.093566 |
| C7 | C12 | 1.392235 |
| C7 | C11 | 1.400779 |
| C8 | H36 | 1.091712 |
| C8 | H34 | 1.092281 |
| C8 | H35 | 1.092516 |
| C9 | H37 | 1.092430 |
| C9 | H39 | 1.092049 |
| C9 | H38 | 1.092635 |
| C10 | C13 | 1.506537 |
| C10 | H40 | 1.092918 |
| C10 | H41 | 1.094808 |
| C11 | H42 | 1.085196 |
| C11 | C14 | 1.381187 |
| C12 | H43 | 1.084435 |
| C12 | C15 | 1.392097 |
| C13 | C17 | 1.391815 |
| C13 | C18 | 1.393337 |
| C14 | C16 | 1.397518 |
| C14 | H44 | 1.083157 |
| C15 | H45 | 1.081798 |
| C15 | C16 | 1.392346 |
| C17 | H46 | 1.083513 |
| C17 | C19 | 1.385429 |
| C18 | C20 | 1.387520 |
| C18 | H47 | 1.082866 |
| C19 | C21 | 1.387367 |
| C20 | H48 | 1.082760 |
| C20 | C21 | 1.378580 |
| C22 | C23 | 1.508101 |
| C22 | H50 | 1.095175 |
| C22 | H49 | 1.095571 |
| C23 | H53 | 1.090155 |
| C23 | H52 | 1.090582 |
| C23 | H51 | 1.090340 |
| C24 | C25 | 1.389052 |
| C24 | C26 | 1.388406 |
| C25 | C27 | 1.386124 |
| C25 | H54 | 1.082987 |
| C26 | C28 | 1.388619 |
| C26 | H55 | 1.082677 |
| C27 | H56 | 1.082453 |
| C27 | C29 | 1.388758 |
| C28 | C29 | 1.387432 |
| C28 | H57 | 1.082553 |
| C29 | H58 | 1.081910 |
Solvation input
| CPCM Dielectric | -0.02421470Eh |
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 | -1510.06905983 | Eh |
| Nuclear Repulsion | 3025.98059314 | Eh |
| Electronic Energy | -4536.04965297 | Eh |
| One Electron Energy | -8083.12743611 | Eh |
| Two Electron Energy | 3547.07778314 | Eh |
| Potential Energy | -3013.98401111 | Eh |
| Kinetic Energy | 1503.91495128 | Eh |
| Virial Ratio | 2.00409206 | |
| Dispersion correction | -0.036000338 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.59997 | 18.73643 | -0.86354 |
| y | 18.84700 | -18.63153 | 0.21547 |
| z | 7.52759 | -6.92250 | 0.60509 |
| μ [Debye] | 2.73555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06905983 | Eh |
| Final Single Point Energy | -1510.10506017 | |
| CPCM Dielectric | -0.0242147 | Eh |
| Nuclear Repulsion | 3025.98059314 | Eh |
| Dispersion correction | -0.036000338 | Eh |
Report data
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