GENERAL INFO
| Title: | flumiclorac-pentyl_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363824 |
| 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 | 1.721016 |
| F2 | C19 | 1.335231 |
| O3 | C15 | 1.204167 |
| O4 | C16 | 1.204514 |
| O5 | C28 | 1.406356 |
| O5 | C20 | 1.347372 |
| O6 | C26 | 1.444325 |
| O6 | C29 | 1.314845 |
| O7 | C29 | 1.207569 |
| N8 | C16 | 1.392702 |
| N8 | C15 | 1.393134 |
| N8 | C17 | 1.402981 |
| C9 | H31 | 1.092980 |
| C9 | C11 | 1.529268 |
| C9 | C10 | 1.527756 |
| C9 | H30 | 1.090147 |
| C10 | H32 | 1.089991 |
| C10 | H33 | 1.093832 |
| C10 | C12 | 1.528987 |
| C11 | C13 | 1.482480 |
| C11 | H35 | 1.092168 |
| C11 | H34 | 1.094462 |
| C12 | H37 | 1.092306 |
| C12 | H36 | 1.094140 |
| C12 | C14 | 1.482289 |
| C13 | C15 | 1.482327 |
| C13 | C14 | 1.333381 |
| C14 | C16 | 1.481480 |
| C17 | C19 | 1.381612 |
| C17 | C18 | 1.389802 |
| C18 | C20 | 1.386531 |
| C18 | H38 | 1.081490 |
| C19 | C22 | 1.379245 |
| C20 | C24 | 1.397876 |
| C21 | C25 | 1.523021 |
| C21 | C23 | 1.524612 |
| C21 | H39 | 1.093198 |
| C21 | H40 | 1.093404 |
| C22 | H43 | 1.081733 |
| C22 | C24 | 1.381626 |
| C23 | C26 | 1.514225 |
| C23 | H42 | 1.092985 |
| C23 | H41 | 1.093812 |
| C25 | H44 | 1.092753 |
| C25 | C27 | 1.521917 |
| C25 | H45 | 1.093652 |
| C26 | H46 | 1.090125 |
| C26 | H47 | 1.088450 |
| C27 | H49 | 1.091848 |
| C27 | H50 | 1.091684 |
| C27 | H48 | 1.090575 |
| C28 | H51 | 1.092015 |
| C28 | H52 | 1.093314 |
| C28 | C29 | 1.516058 |
Solvation input
| CPCM Dielectric | -0.04431425Eh |
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 | -1805.20445421 | Eh |
| Nuclear Repulsion | 3154.29578572 | Eh |
| Electronic Energy | -4959.50023993 | Eh |
| One Electron Energy | -8746.45608272 | Eh |
| Two Electron Energy | 3786.95584279 | Eh |
| Potential Energy | -3604.16834787 | Eh |
| Kinetic Energy | 1798.96389365 | Eh |
| Virial Ratio | 2.00346897 | |
| Dispersion correction | -0.033049335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.44999 | 30.81560 | -1.63439 |
| y | -40.19332 | 39.02746 | -1.16585 |
| z | 1.06555 | -0.93927 | 0.12628 |
| μ [Debye] | 5.11299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20445421 | Eh |
| Final Single Point Energy | -1805.23750355 | |
| CPCM Dielectric | -0.04431425 | Eh |
| Nuclear Repulsion | 3154.29578572 | Eh |
| Dispersion correction | -0.033049335 | Eh |
Report data
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