GENERAL INFO
| Title: | flumiclorac-pentyl_CONF79_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363768 |
| 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 | 1.721837 |
| F2 | C19 | 1.335876 |
| O3 | C15 | 1.204509 |
| O4 | C16 | 1.204855 |
| O5 | C28 | 1.406645 |
| O5 | C20 | 1.346066 |
| O6 | C29 | 1.312359 |
| O6 | C26 | 1.443586 |
| O7 | C29 | 1.207612 |
| N8 | C16 | 1.391913 |
| N8 | C15 | 1.391874 |
| N8 | C17 | 1.403835 |
| C9 | H31 | 1.090471 |
| C9 | H30 | 1.094182 |
| C9 | C10 | 1.527591 |
| C9 | C11 | 1.529916 |
| C10 | C12 | 1.529428 |
| C10 | H32 | 1.093480 |
| C10 | H33 | 1.090499 |
| C11 | C13 | 1.482897 |
| C11 | H35 | 1.094518 |
| C11 | H34 | 1.092399 |
| C12 | H36 | 1.092452 |
| C12 | C14 | 1.482078 |
| C12 | H37 | 1.095030 |
| C13 | C15 | 1.482858 |
| C13 | C14 | 1.333682 |
| C14 | C16 | 1.481262 |
| C17 | C19 | 1.382802 |
| C17 | C18 | 1.389610 |
| C18 | C20 | 1.388609 |
| C18 | H38 | 1.082134 |
| C19 | C22 | 1.378018 |
| C20 | C24 | 1.398079 |
| C21 | H40 | 1.094630 |
| C21 | H39 | 1.093597 |
| C21 | C23 | 1.525029 |
| C21 | C25 | 1.526268 |
| C22 | H43 | 1.081761 |
| C22 | C24 | 1.381999 |
| C23 | C26 | 1.515015 |
| C23 | H42 | 1.093753 |
| C23 | H41 | 1.094575 |
| C25 | C27 | 1.521315 |
| C25 | H45 | 1.094399 |
| C25 | H44 | 1.092959 |
| C26 | H47 | 1.090883 |
| C26 | H46 | 1.088571 |
| C27 | H50 | 1.091206 |
| C27 | H49 | 1.091274 |
| C27 | H48 | 1.091740 |
| C28 | H51 | 1.090483 |
| C28 | H52 | 1.095493 |
| C28 | C29 | 1.513091 |
Solvation input
| CPCM Dielectric | -0.04553811Eh |
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 | -1805.20332104 | Eh |
| Nuclear Repulsion | 3118.53817012 | Eh |
| Electronic Energy | -4923.74149116 | Eh |
| One Electron Energy | -8674.66124144 | Eh |
| Two Electron Energy | 3750.91975028 | Eh |
| Potential Energy | -3604.15475580 | Eh |
| Kinetic Energy | 1798.95143476 | Eh |
| Virial Ratio | 2.00347529 | |
| Dispersion correction | -0.031675371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.34093 | 32.17751 | -2.16341 |
| y | -43.32344 | 42.18168 | -1.14177 |
| z | -8.89215 | 8.69168 | -0.20047 |
| μ [Debye] | 6.23864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20332104 | Eh |
| Final Single Point Energy | -1805.23499641 | |
| CPCM Dielectric | -0.04553811 | Eh |
| Nuclear Repulsion | 3118.53817012 | Eh |
| Dispersion correction | -0.031675371 | Eh |
Report data
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