GENERAL INFO
| Title: | flumiclorac-pentyl_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363785 |
| 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 | 1.721723 |
| F2 | C19 | 1.334973 |
| O3 | C15 | 1.204273 |
| O4 | C16 | 1.204763 |
| O5 | C20 | 1.347575 |
| O5 | C28 | 1.407645 |
| O6 | C29 | 1.315686 |
| O6 | C26 | 1.442845 |
| O7 | C29 | 1.207280 |
| N8 | C16 | 1.392472 |
| N8 | C15 | 1.392439 |
| N8 | C17 | 1.403875 |
| C9 | H31 | 1.093702 |
| C9 | H30 | 1.090447 |
| C9 | C11 | 1.529439 |
| C9 | C10 | 1.527898 |
| C10 | C12 | 1.529662 |
| C10 | H33 | 1.093612 |
| C10 | H32 | 1.090386 |
| C11 | H35 | 1.092146 |
| C11 | H34 | 1.094575 |
| C11 | C13 | 1.482864 |
| C12 | H36 | 1.095323 |
| C12 | C14 | 1.482803 |
| C12 | H37 | 1.092312 |
| C13 | C14 | 1.334040 |
| C13 | C15 | 1.483281 |
| C14 | C16 | 1.481544 |
| C17 | C18 | 1.388706 |
| C17 | C19 | 1.381821 |
| C18 | H38 | 1.081409 |
| C18 | C20 | 1.386723 |
| C19 | C22 | 1.379461 |
| C20 | C24 | 1.397512 |
| C21 | H40 | 1.094997 |
| C21 | C23 | 1.523599 |
| C21 | H39 | 1.094805 |
| C21 | C25 | 1.523576 |
| C22 | C24 | 1.381912 |
| C22 | H43 | 1.081926 |
| C23 | C26 | 1.516411 |
| C23 | H41 | 1.093930 |
| C23 | H42 | 1.093429 |
| C25 | C27 | 1.520451 |
| C25 | H44 | 1.094736 |
| C25 | H45 | 1.093156 |
| C26 | H46 | 1.090824 |
| C26 | H47 | 1.088885 |
| C27 | H48 | 1.091605 |
| C27 | H49 | 1.090989 |
| C27 | H50 | 1.091817 |
| C28 | C29 | 1.515634 |
| C28 | H52 | 1.091517 |
| C28 | H51 | 1.093983 |
Solvation input
| CPCM Dielectric | -0.04358257Eh |
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 | -1805.20509094 | Eh |
| Nuclear Repulsion | 3107.23935438 | Eh |
| Electronic Energy | -4912.44444532 | Eh |
| One Electron Energy | -8652.12826599 | Eh |
| Two Electron Energy | 3739.68382067 | Eh |
| Potential Energy | -3604.15082080 | Eh |
| Kinetic Energy | 1798.94572987 | Eh |
| Virial Ratio | 2.00347946 | |
| Dispersion correction | -0.030263656 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.07039 | 30.37768 | -1.69271 |
| y | -31.70141 | 30.85228 | -0.84913 |
| z | -38.13161 | 37.04694 | -1.08467 |
| μ [Debye] | 5.54718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20509094 | Eh |
| Final Single Point Energy | -1805.23535459 | |
| CPCM Dielectric | -0.04358257 | Eh |
| Nuclear Repulsion | 3107.23935438 | Eh |
| Dispersion correction | -0.030263656 | Eh |
Report data
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