GENERAL INFO
| Title: | flumiclorac-pentyl_CONF90_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363764 |
| 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 | 1.720936 |
| F2 | C19 | 1.335215 |
| O3 | C15 | 1.204106 |
| O4 | C16 | 1.204259 |
| O5 | C28 | 1.407963 |
| O5 | C20 | 1.349131 |
| O6 | C26 | 1.441233 |
| O6 | C29 | 1.319367 |
| O7 | C29 | 1.204899 |
| N8 | C16 | 1.394126 |
| N8 | C15 | 1.393517 |
| N8 | C17 | 1.404862 |
| C9 | C10 | 1.528273 |
| C9 | H31 | 1.090684 |
| C9 | H30 | 1.093740 |
| C9 | C11 | 1.530344 |
| C10 | H32 | 1.093336 |
| C10 | C12 | 1.529716 |
| C10 | H33 | 1.090460 |
| C11 | C13 | 1.482202 |
| C11 | H35 | 1.094583 |
| C11 | H34 | 1.092555 |
| C12 | H37 | 1.095095 |
| C12 | C14 | 1.483225 |
| C12 | H36 | 1.091999 |
| C13 | C15 | 1.481676 |
| C13 | C14 | 1.333488 |
| C14 | C16 | 1.483371 |
| C17 | C19 | 1.382752 |
| C17 | C18 | 1.389975 |
| C18 | H38 | 1.081355 |
| C18 | C20 | 1.387917 |
| C19 | C22 | 1.379501 |
| C20 | C24 | 1.396987 |
| C21 | H40 | 1.094602 |
| C21 | C23 | 1.521394 |
| C21 | H39 | 1.094634 |
| C21 | C25 | 1.522960 |
| C22 | H43 | 1.081721 |
| C22 | C24 | 1.381280 |
| C23 | C26 | 1.516722 |
| C23 | H42 | 1.093347 |
| C23 | H41 | 1.094677 |
| C25 | H45 | 1.094475 |
| C25 | C27 | 1.519519 |
| C25 | H44 | 1.094262 |
| C26 | H46 | 1.088911 |
| C26 | H47 | 1.091169 |
| C27 | H48 | 1.091680 |
| C27 | H50 | 1.091226 |
| C27 | H49 | 1.091486 |
| C28 | H51 | 1.092843 |
| C28 | H52 | 1.091589 |
| C28 | C29 | 1.517934 |
Solvation input
| CPCM Dielectric | -0.04822839Eh |
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 | -1805.20467283 | Eh |
| Nuclear Repulsion | 3124.56557154 | Eh |
| Electronic Energy | -4929.77024437 | Eh |
| One Electron Energy | -8686.80499674 | Eh |
| Two Electron Energy | 3757.03475237 | Eh |
| Potential Energy | -3604.15086543 | Eh |
| Kinetic Energy | 1798.94619260 | Eh |
| Virial Ratio | 2.00347897 | |
| Dispersion correction | -0.031971449 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.69414 | 35.12434 | -2.56980 |
| y | -45.35383 | 42.63264 | -2.72119 |
| z | -26.01919 | 26.11954 | 0.10036 |
| μ [Debye] | 9.51693 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20467283 | Eh |
| Final Single Point Energy | -1805.23664428 | |
| CPCM Dielectric | -0.04822839 | Eh |
| Nuclear Repulsion | 3124.56557154 | Eh |
| Dispersion correction | -0.031971449 | Eh |
Report data
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