GENERAL INFO
| Title: | flumiclorac-pentyl_CONF101_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363841 |
| 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 | 1.721356 |
| F2 | C19 | 1.335678 |
| O3 | C15 | 1.204395 |
| O4 | C16 | 1.204530 |
| O5 | C28 | 1.406508 |
| O5 | C20 | 1.347366 |
| O6 | C29 | 1.314555 |
| O6 | C26 | 1.441354 |
| O7 | C29 | 1.207381 |
| N8 | C16 | 1.392954 |
| N8 | C15 | 1.392350 |
| N8 | C17 | 1.403380 |
| C9 | C11 | 1.529706 |
| C9 | H31 | 1.093374 |
| C9 | C10 | 1.528341 |
| C9 | H30 | 1.090337 |
| C10 | C12 | 1.528991 |
| C10 | H33 | 1.094001 |
| C10 | H32 | 1.090458 |
| C11 | C13 | 1.482780 |
| C11 | H35 | 1.092380 |
| C11 | H34 | 1.094586 |
| C12 | H36 | 1.094606 |
| C12 | C14 | 1.482579 |
| C12 | H37 | 1.092075 |
| C13 | C14 | 1.333896 |
| C13 | C15 | 1.482757 |
| C14 | C16 | 1.481982 |
| C17 | C19 | 1.382647 |
| C17 | C18 | 1.389270 |
| C18 | C20 | 1.387949 |
| C18 | H38 | 1.081459 |
| C19 | C22 | 1.378468 |
| C20 | C24 | 1.397489 |
| C21 | H40 | 1.094302 |
| C21 | H39 | 1.094380 |
| C21 | C23 | 1.525509 |
| C21 | C25 | 1.525245 |
| C22 | H43 | 1.081753 |
| C22 | C24 | 1.382086 |
| C23 | H41 | 1.093646 |
| C23 | H42 | 1.093409 |
| C23 | C26 | 1.516278 |
| C25 | H45 | 1.092897 |
| C25 | C27 | 1.521889 |
| C25 | H44 | 1.094014 |
| C26 | H46 | 1.089077 |
| C26 | H47 | 1.091404 |
| C27 | H49 | 1.090915 |
| C27 | H48 | 1.091920 |
| C27 | H50 | 1.091020 |
| C28 | H51 | 1.091229 |
| C28 | H52 | 1.094727 |
| C28 | C29 | 1.514209 |
Solvation input
| CPCM Dielectric | -0.04454830Eh |
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 | -1805.20426495 | Eh |
| Nuclear Repulsion | 3105.74043239 | Eh |
| Electronic Energy | -4910.94469734 | Eh |
| One Electron Energy | -8649.07682585 | Eh |
| Two Electron Energy | 3738.13212851 | Eh |
| Potential Energy | -3604.15403229 | Eh |
| Kinetic Energy | 1798.94976734 | Eh |
| Virial Ratio | 2.00347675 | |
| Dispersion correction | -0.030562435 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.94914 | 33.93121 | -2.01793 |
| y | -44.58346 | 43.41700 | -1.16646 |
| z | -1.79082 | 1.64579 | -0.14503 |
| μ [Debye] | 5.93590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20426495 | Eh |
| Final Single Point Energy | -1805.23482738 | |
| CPCM Dielectric | -0.0445483 | Eh |
| Nuclear Repulsion | 3105.74043239 | Eh |
| Dispersion correction | -0.030562435 | Eh |
Report data
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