GENERAL INFO
| Title: | flumiclorac-pentyl_CONF253_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363805 |
| 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 | 1.720915 |
| F2 | C19 | 1.335827 |
| O3 | C15 | 1.204283 |
| O4 | C16 | 1.203885 |
| O5 | C20 | 1.348414 |
| O5 | C28 | 1.406626 |
| O6 | C26 | 1.442893 |
| O6 | C29 | 1.317814 |
| O7 | C29 | 1.205285 |
| N8 | C15 | 1.395005 |
| N8 | C16 | 1.394386 |
| N8 | C17 | 1.403628 |
| C9 | C11 | 1.529384 |
| C9 | C10 | 1.528450 |
| C9 | H30 | 1.090449 |
| C9 | H31 | 1.093306 |
| C10 | H32 | 1.090442 |
| C10 | H33 | 1.093552 |
| C10 | C12 | 1.529837 |
| C11 | C13 | 1.482475 |
| C11 | H35 | 1.092160 |
| C11 | H34 | 1.095193 |
| C12 | C14 | 1.482617 |
| C12 | H36 | 1.094479 |
| C12 | H37 | 1.092096 |
| C13 | C14 | 1.333617 |
| C13 | C15 | 1.481315 |
| C14 | C16 | 1.482441 |
| C17 | C18 | 1.389952 |
| C17 | C19 | 1.382638 |
| C18 | C20 | 1.386196 |
| C18 | H38 | 1.080812 |
| C19 | C22 | 1.379835 |
| C20 | C24 | 1.397281 |
| C21 | C23 | 1.527640 |
| C21 | H40 | 1.094036 |
| C21 | H39 | 1.094346 |
| C21 | C25 | 1.526385 |
| C22 | H43 | 1.081814 |
| C22 | C24 | 1.381952 |
| C23 | H41 | 1.092943 |
| C23 | H42 | 1.093026 |
| C23 | C26 | 1.514492 |
| C25 | H45 | 1.092859 |
| C25 | C27 | 1.521313 |
| C25 | H44 | 1.092975 |
| C26 | H47 | 1.090053 |
| C26 | H46 | 1.089319 |
| C27 | H50 | 1.091129 |
| C27 | H48 | 1.090614 |
| C27 | H49 | 1.091983 |
| C28 | H51 | 1.092020 |
| C28 | H52 | 1.093717 |
| C28 | C29 | 1.515870 |
Solvation input
| CPCM Dielectric | -0.04855256Eh |
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 | -1805.20421394 | Eh |
| Nuclear Repulsion | 3130.89181064 | Eh |
| Electronic Energy | -4936.09602458 | Eh |
| One Electron Energy | -8699.73638970 | Eh |
| Two Electron Energy | 3763.64036512 | Eh |
| Potential Energy | -3604.13654609 | Eh |
| Kinetic Energy | 1798.93233214 | Eh |
| Virial Ratio | 2.00348645 | |
| Dispersion correction | -0.032021459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.11427 | 31.16444 | -1.94983 |
| y | -49.22094 | 46.68871 | -2.53224 |
| z | -10.72388 | 8.59842 | -2.12547 |
| μ [Debye] | 9.75589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20421394 | Eh |
| Final Single Point Energy | -1805.2362354 | |
| CPCM Dielectric | -0.04855256 | Eh |
| Nuclear Repulsion | 3130.89181064 | Eh |
| Dispersion correction | -0.032021459 | Eh |
Report data
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