GENERAL INFO
| Title: | flumiclorac-pentyl_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363815 |
| 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 | 1.721741 |
| F2 | C19 | 1.335680 |
| O3 | C15 | 1.204185 |
| O4 | C16 | 1.204874 |
| O5 | C28 | 1.407049 |
| O5 | C20 | 1.347083 |
| O6 | C29 | 1.313155 |
| O6 | C26 | 1.443645 |
| O7 | C29 | 1.207621 |
| N8 | C16 | 1.392570 |
| N8 | C15 | 1.392500 |
| N8 | C17 | 1.403309 |
| C9 | C10 | 1.527583 |
| C9 | H31 | 1.090452 |
| C9 | H30 | 1.093520 |
| C9 | C11 | 1.530376 |
| C10 | H32 | 1.093480 |
| C10 | C12 | 1.529396 |
| C10 | H33 | 1.090426 |
| C11 | C13 | 1.482548 |
| C11 | H35 | 1.094627 |
| C11 | H34 | 1.092565 |
| C12 | C14 | 1.482379 |
| C12 | H36 | 1.092240 |
| C12 | H37 | 1.095210 |
| C13 | C15 | 1.482686 |
| C13 | C14 | 1.333765 |
| C14 | C16 | 1.481720 |
| C17 | C19 | 1.382637 |
| C17 | C18 | 1.388975 |
| C18 | C20 | 1.387359 |
| C18 | H38 | 1.081234 |
| C19 | C22 | 1.378509 |
| C20 | C24 | 1.397434 |
| C21 | H40 | 1.093843 |
| C21 | H39 | 1.094448 |
| C21 | C23 | 1.523812 |
| C21 | C25 | 1.523380 |
| C22 | H43 | 1.081717 |
| C22 | C24 | 1.382267 |
| C23 | C26 | 1.514363 |
| C23 | H42 | 1.094621 |
| C23 | H41 | 1.094385 |
| C25 | C27 | 1.520438 |
| C25 | H45 | 1.093699 |
| C25 | H44 | 1.094022 |
| C26 | H47 | 1.090330 |
| C26 | H46 | 1.088722 |
| C27 | H48 | 1.090948 |
| C27 | H49 | 1.092206 |
| C27 | H50 | 1.091716 |
| C28 | H51 | 1.091167 |
| C28 | H52 | 1.094530 |
| C28 | C29 | 1.515168 |
Solvation input
| CPCM Dielectric | -0.04547848Eh |
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 | -1805.20528410 | Eh |
| Nuclear Repulsion | 3153.02231898 | Eh |
| Electronic Energy | -4958.22760308 | Eh |
| One Electron Energy | -8743.56708134 | Eh |
| Two Electron Energy | 3785.33947826 | Eh |
| Potential Energy | -3604.15368396 | Eh |
| Kinetic Energy | 1798.94839986 | Eh |
| Virial Ratio | 2.00347808 | |
| Dispersion correction | -0.033228722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.43036 | 34.43044 | -1.99992 |
| y | -41.49523 | 40.39619 | -1.09903 |
| z | -7.00309 | 6.93198 | -0.07111 |
| μ [Debye] | 5.80321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2052841 | Eh |
| Final Single Point Energy | -1805.23851282 | |
| CPCM Dielectric | -0.04547848 | Eh |
| Nuclear Repulsion | 3153.02231898 | Eh |
| Dispersion correction | -0.033228722 | Eh |
Report data
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