GENERAL INFO
| Title: | flumiclorac-pentyl_CONF126_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363833 |
| 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 | 1.721324 |
| F2 | C19 | 1.335349 |
| O3 | C15 | 1.204434 |
| O4 | C16 | 1.204479 |
| O5 | C20 | 1.347193 |
| O5 | C28 | 1.404681 |
| O6 | C29 | 1.318369 |
| O6 | C26 | 1.442777 |
| O7 | C29 | 1.204819 |
| N8 | C16 | 1.392339 |
| N8 | C15 | 1.393069 |
| N8 | C17 | 1.404562 |
| C9 | C10 | 1.527524 |
| C9 | C11 | 1.529358 |
| C9 | H31 | 1.090491 |
| C9 | H30 | 1.093465 |
| C10 | C12 | 1.529438 |
| C10 | H33 | 1.090477 |
| C10 | H32 | 1.093912 |
| C11 | H35 | 1.095138 |
| C11 | H34 | 1.092228 |
| C11 | C13 | 1.482025 |
| C12 | H36 | 1.092431 |
| C12 | H37 | 1.094604 |
| C12 | C14 | 1.482666 |
| C13 | C15 | 1.482323 |
| C13 | C14 | 1.333179 |
| C14 | C16 | 1.481976 |
| C17 | C18 | 1.389905 |
| C17 | C19 | 1.383319 |
| C18 | C20 | 1.388275 |
| C18 | H38 | 1.082316 |
| C19 | C22 | 1.378214 |
| C20 | C24 | 1.397541 |
| C21 | H39 | 1.094709 |
| C21 | C23 | 1.523071 |
| C21 | H40 | 1.095635 |
| C21 | C25 | 1.523476 |
| C22 | C24 | 1.381310 |
| C22 | H43 | 1.081885 |
| C23 | C26 | 1.513898 |
| C23 | H41 | 1.094083 |
| C23 | H42 | 1.093704 |
| C25 | H44 | 1.093735 |
| C25 | H45 | 1.094191 |
| C25 | C27 | 1.520276 |
| C26 | H47 | 1.089729 |
| C26 | H46 | 1.089034 |
| C27 | H48 | 1.091250 |
| C27 | H49 | 1.092562 |
| C27 | H50 | 1.091047 |
| C28 | C29 | 1.512816 |
| C28 | H51 | 1.095176 |
| C28 | H52 | 1.091229 |
Solvation input
| CPCM Dielectric | -0.04907479Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20619189 | Eh |
| Nuclear Repulsion | 3087.78890236 | Eh |
| Electronic Energy | -4892.99509424 | Eh |
| One Electron Energy | -8614.01551698 | Eh |
| Two Electron Energy | 3721.02042274 | Eh |
| Potential Energy | -3604.16201595 | Eh |
| Kinetic Energy | 1798.95582406 | Eh |
| Virial Ratio | 2.00347444 | |
| Dispersion correction | -0.030690592 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.09074 | 28.32745 | -1.76329 |
| y | -40.01387 | 36.95887 | -3.05500 |
| z | -33.10363 | 32.15833 | -0.94530 |
| μ [Debye] | 9.28218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20619189 | Eh |
| Final Single Point Energy | -1805.23688248 | |
| CPCM Dielectric | -0.04907479 | Eh |
| Nuclear Repulsion | 3087.78890236 | Eh |
| Dispersion correction | -0.030690592 | Eh |
Report data
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