GENERAL INFO
| Title: | flumiclorac-pentyl_CONF144_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363826 |
| 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 | 1.721471 |
| F2 | C19 | 1.336277 |
| O3 | C15 | 1.204156 |
| O4 | C16 | 1.204455 |
| O5 | C28 | 1.408830 |
| O5 | C20 | 1.349344 |
| O6 | C26 | 1.440906 |
| O6 | C29 | 1.313010 |
| O7 | C29 | 1.206979 |
| N8 | C16 | 1.392382 |
| N8 | C17 | 1.403582 |
| N8 | C15 | 1.392189 |
| C9 | H31 | 1.090408 |
| C9 | H30 | 1.093409 |
| C9 | C11 | 1.529522 |
| C9 | C10 | 1.527829 |
| C10 | H32 | 1.093462 |
| C10 | H33 | 1.090372 |
| C10 | C12 | 1.529408 |
| C11 | H35 | 1.094597 |
| C11 | H34 | 1.092259 |
| C11 | C13 | 1.482073 |
| C12 | H37 | 1.094499 |
| C12 | H36 | 1.092341 |
| C12 | C14 | 1.482738 |
| C13 | C14 | 1.333793 |
| C13 | C15 | 1.482662 |
| C14 | C16 | 1.481094 |
| C17 | C18 | 1.388544 |
| C17 | C19 | 1.383538 |
| C18 | C20 | 1.387586 |
| C18 | H38 | 1.082377 |
| C19 | C22 | 1.378170 |
| C20 | C24 | 1.396184 |
| C21 | H39 | 1.093685 |
| C21 | C23 | 1.523717 |
| C21 | C25 | 1.526080 |
| C21 | H40 | 1.095082 |
| C22 | C24 | 1.382901 |
| C22 | H43 | 1.081790 |
| C23 | H41 | 1.093611 |
| C23 | H42 | 1.092851 |
| C23 | C26 | 1.513271 |
| C25 | H44 | 1.092609 |
| C25 | H45 | 1.093951 |
| C25 | C27 | 1.522898 |
| C26 | H46 | 1.091533 |
| C26 | H47 | 1.091217 |
| C27 | H49 | 1.090845 |
| C27 | H50 | 1.090666 |
| C27 | H48 | 1.092059 |
| C28 | C29 | 1.516342 |
| C28 | H51 | 1.091510 |
| C28 | H52 | 1.093866 |
Solvation input
| CPCM Dielectric | -0.04356606Eh |
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 | -1805.20259218 | Eh |
| Nuclear Repulsion | 3144.68935668 | Eh |
| Electronic Energy | -4949.89194886 | Eh |
| One Electron Energy | -8727.67119571 | Eh |
| Two Electron Energy | 3777.77924685 | Eh |
| Potential Energy | -3604.16045816 | Eh |
| Kinetic Energy | 1798.95786598 | Eh |
| Virial Ratio | 2.00347130 | |
| Dispersion correction | -0.031601400 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.06309 | 27.13817 | -1.92493 |
| y | 28.28431 | -27.64797 | 0.63634 |
| z | 14.64302 | -14.22602 | 0.41700 |
| μ [Debye] | 5.26106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20259218 | Eh |
| Final Single Point Energy | -1805.23419358 | |
| CPCM Dielectric | -0.04356606 | Eh |
| Nuclear Repulsion | 3144.68935668 | Eh |
| Dispersion correction | -0.031601400 | Eh |
Report data
This HTML file
