GENERAL INFO
| Title: | flumiclorac-pentyl_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364051 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721815 |
| F2 | C19 | 1.335648 |
| O3 | C15 | 1.202466 |
| O4 | C16 | 1.202606 |
| O5 | C28 | 1.403800 |
| O5 | C20 | 1.343925 |
| O6 | C29 | 1.314509 |
| O6 | C26 | 1.439898 |
| O7 | C29 | 1.205169 |
| N8 | C16 | 1.393552 |
| N8 | C15 | 1.392228 |
| N8 | C17 | 1.403257 |
| C9 | C11 | 1.530198 |
| C9 | H31 | 1.093384 |
| C9 | C10 | 1.528391 |
| C9 | H30 | 1.090554 |
| C10 | C12 | 1.529183 |
| C10 | H33 | 1.093846 |
| C10 | H32 | 1.090894 |
| C11 | C13 | 1.483126 |
| C11 | H35 | 1.092474 |
| C11 | H34 | 1.094783 |
| C12 | H36 | 1.094689 |
| C12 | C14 | 1.482812 |
| C12 | H37 | 1.092258 |
| C13 | C14 | 1.333557 |
| C13 | C15 | 1.484699 |
| C14 | C16 | 1.482716 |
| C17 | C19 | 1.382297 |
| C17 | C18 | 1.388942 |
| C18 | C20 | 1.388331 |
| C18 | H38 | 1.081545 |
| C19 | C22 | 1.378535 |
| C20 | C24 | 1.397932 |
| C21 | H40 | 1.094074 |
| C21 | H39 | 1.094378 |
| C21 | C23 | 1.525221 |
| C21 | C25 | 1.525368 |
| C22 | H43 | 1.081847 |
| C22 | C24 | 1.382067 |
| C23 | H41 | 1.093204 |
| C23 | H42 | 1.093438 |
| C23 | C26 | 1.516251 |
| C25 | H45 | 1.092746 |
| C25 | C27 | 1.521398 |
| C25 | H44 | 1.093658 |
| C26 | H46 | 1.089546 |
| C26 | H47 | 1.091834 |
| C27 | H49 | 1.090566 |
| C27 | H48 | 1.091566 |
| C27 | H50 | 1.091016 |
| C28 | H51 | 1.091538 |
| C28 | H52 | 1.095107 |
| C28 | C29 | 1.515132 |
Solvation input
| CPCM Dielectric | -0.03672792Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.21543445 | Eh |
| Nuclear Repulsion | 3094.06608257 | Eh |
| Electronic Energy | -4899.28151701 | Eh |
| One Electron Energy | -8625.77249663 | Eh |
| Two Electron Energy | 3726.49097961 | Eh |
| Potential Energy | -3604.18396900 | Eh |
| Kinetic Energy | 1798.96853455 | Eh |
| Virial Ratio | 2.00347249 | |
| Dispersion correction | -0.029999947 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.57646 | 33.69186 | -1.88461 |
| y | -45.10635 | 43.96434 | -1.14201 |
| z | -1.11275 | 1.00956 | -0.10319 |
| μ [Debye] | 5.60729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21543445 | Eh |
| Final Single Point Energy | -1805.24543439 | |
| CPCM Dielectric | -0.03672792 | Eh |
| Nuclear Repulsion | 3094.06608257 | Eh |
| Dispersion correction | -0.029999947 | Eh |
Report data
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