GENERAL INFO
| Title: | flumiclorac-pentyl_CONF170_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363821 |
| 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 | 1.720903 |
| F2 | C19 | 1.334976 |
| O3 | C15 | 1.204247 |
| O4 | C16 | 1.204090 |
| O5 | C20 | 1.348186 |
| O5 | C28 | 1.406314 |
| O6 | C29 | 1.316377 |
| O6 | C26 | 1.442661 |
| O7 | C29 | 1.205505 |
| N8 | C16 | 1.393921 |
| N8 | C15 | 1.394951 |
| N8 | C17 | 1.404066 |
| C9 | C10 | 1.527613 |
| C9 | C11 | 1.529245 |
| C9 | H31 | 1.090508 |
| C9 | H30 | 1.093409 |
| C10 | H33 | 1.090402 |
| C10 | H32 | 1.094129 |
| C10 | C12 | 1.529422 |
| C11 | H35 | 1.095053 |
| C11 | H34 | 1.092311 |
| C11 | C13 | 1.482458 |
| C12 | C14 | 1.482702 |
| C12 | H36 | 1.092358 |
| C12 | H37 | 1.094526 |
| C13 | C15 | 1.481140 |
| C13 | C14 | 1.333532 |
| C14 | C16 | 1.482709 |
| C17 | C19 | 1.382823 |
| C17 | C18 | 1.390118 |
| C18 | C20 | 1.386444 |
| C18 | H38 | 1.080992 |
| C19 | C22 | 1.379762 |
| C20 | C24 | 1.397054 |
| C21 | C23 | 1.525093 |
| C21 | H39 | 1.095021 |
| C21 | H40 | 1.094278 |
| C21 | C25 | 1.525761 |
| C22 | C24 | 1.381414 |
| C22 | H43 | 1.081950 |
| C23 | H41 | 1.091064 |
| C23 | H42 | 1.094824 |
| C23 | C26 | 1.516872 |
| C25 | H44 | 1.094130 |
| C25 | C27 | 1.522335 |
| C25 | H45 | 1.093801 |
| C26 | H46 | 1.088822 |
| C26 | H47 | 1.091514 |
| C27 | H50 | 1.090828 |
| C27 | H48 | 1.091066 |
| C27 | H49 | 1.091459 |
| C28 | C29 | 1.515227 |
| C28 | H51 | 1.093925 |
| C28 | H52 | 1.092398 |
Solvation input
| CPCM Dielectric | -0.04920793Eh |
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 | -1805.20500058 | Eh |
| Nuclear Repulsion | 3129.16128362 | Eh |
| Electronic Energy | -4934.36628421 | Eh |
| One Electron Energy | -8696.20531723 | Eh |
| Two Electron Energy | 3761.83903302 | Eh |
| Potential Energy | -3604.14539032 | Eh |
| Kinetic Energy | 1798.94038973 | Eh |
| Virial Ratio | 2.00348239 | |
| Dispersion correction | -0.032516692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.30918 | 30.14860 | -2.16059 |
| y | -39.49592 | 36.44339 | -3.05253 |
| z | -32.38876 | 31.79467 | -0.59408 |
| μ [Debye] | 9.62499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20500058 | Eh |
| Final Single Point Energy | -1805.23751728 | |
| CPCM Dielectric | -0.04920793 | Eh |
| Nuclear Repulsion | 3129.16128362 | Eh |
| Dispersion correction | -0.032516692 | Eh |
Report data
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