GENERAL INFO
| Title: | flumiclorac-pentyl_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363777 |
| 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 | 1.721305 |
| F2 | C19 | 1.335642 |
| O3 | C15 | 1.204097 |
| O4 | C16 | 1.204476 |
| O5 | C28 | 1.407836 |
| O5 | C20 | 1.348587 |
| O6 | C29 | 1.312358 |
| O6 | C26 | 1.442387 |
| O7 | C29 | 1.207359 |
| N8 | C15 | 1.392519 |
| N8 | C17 | 1.403692 |
| N8 | C16 | 1.392648 |
| C9 | H31 | 1.090431 |
| C9 | H30 | 1.093305 |
| C9 | C11 | 1.529713 |
| C9 | C10 | 1.528015 |
| C10 | H33 | 1.090362 |
| C10 | C12 | 1.529553 |
| C10 | H32 | 1.093541 |
| C11 | H35 | 1.094673 |
| C11 | H34 | 1.092335 |
| C11 | C13 | 1.482363 |
| C12 | H37 | 1.094431 |
| C12 | H36 | 1.092277 |
| C12 | C14 | 1.483089 |
| C13 | C15 | 1.482342 |
| C13 | C14 | 1.333704 |
| C14 | C16 | 1.481837 |
| C17 | C19 | 1.383255 |
| C17 | C18 | 1.388268 |
| C18 | H38 | 1.082231 |
| C18 | C20 | 1.387807 |
| C19 | C22 | 1.378268 |
| C20 | C24 | 1.396440 |
| C21 | H40 | 1.092490 |
| C21 | C25 | 1.525310 |
| C21 | C23 | 1.525466 |
| C21 | H39 | 1.094780 |
| C22 | C24 | 1.382592 |
| C22 | H43 | 1.081746 |
| C23 | H42 | 1.094234 |
| C23 | H41 | 1.093094 |
| C23 | C26 | 1.510654 |
| C25 | H44 | 1.094501 |
| C25 | C27 | 1.521768 |
| C25 | H45 | 1.093287 |
| C26 | H47 | 1.092336 |
| C26 | H46 | 1.091165 |
| C27 | H50 | 1.090858 |
| C27 | H48 | 1.090768 |
| C27 | H49 | 1.092145 |
| C28 | C29 | 1.515575 |
| C28 | H51 | 1.091517 |
| C28 | H52 | 1.093270 |
Solvation input
| CPCM Dielectric | -0.04404662Eh |
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 | -1805.20484191 | Eh |
| Nuclear Repulsion | 3112.37315264 | Eh |
| Electronic Energy | -4917.57799455 | Eh |
| One Electron Energy | -8663.21043799 | Eh |
| Two Electron Energy | 3745.63244344 | Eh |
| Potential Energy | -3604.16387808 | Eh |
| Kinetic Energy | 1798.95903617 | Eh |
| Virial Ratio | 2.00347190 | |
| Dispersion correction | -0.030132866 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.43821 | 17.76375 | -1.67445 |
| y | 28.99612 | -28.37395 | 0.62217 |
| z | 17.35425 | -16.75110 | 0.60315 |
| μ [Debye] | 4.79226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20484191 | Eh |
| Final Single Point Energy | -1805.23497477 | |
| CPCM Dielectric | -0.04404662 | Eh |
| Nuclear Repulsion | 3112.37315264 | Eh |
| Dispersion correction | -0.030132866 | Eh |
Report data
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