GENERAL INFO
| Title: | flumiclorac-pentyl_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363795 |
| 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 | 1.720585 |
| F2 | C19 | 1.335459 |
| O3 | C15 | 1.204663 |
| O4 | C16 | 1.204249 |
| O5 | C20 | 1.347731 |
| O5 | C28 | 1.407434 |
| O6 | C26 | 1.441302 |
| O6 | C29 | 1.316643 |
| O7 | C29 | 1.206766 |
| N8 | C16 | 1.393286 |
| N8 | C15 | 1.393000 |
| N8 | C17 | 1.403692 |
| C9 | C10 | 1.528181 |
| C9 | H30 | 1.090298 |
| C9 | C11 | 1.529293 |
| C9 | H31 | 1.093483 |
| C10 | H33 | 1.093433 |
| C10 | H32 | 1.090204 |
| C10 | C12 | 1.529515 |
| C11 | H35 | 1.092832 |
| C11 | H34 | 1.094503 |
| C11 | C13 | 1.482894 |
| C12 | C14 | 1.482491 |
| C12 | H37 | 1.092326 |
| C12 | H36 | 1.094648 |
| C13 | C14 | 1.333990 |
| C13 | C15 | 1.482069 |
| C14 | C16 | 1.482210 |
| C17 | C19 | 1.381971 |
| C17 | C18 | 1.389114 |
| C18 | C20 | 1.386191 |
| C18 | H38 | 1.081498 |
| C19 | C22 | 1.379600 |
| C20 | C24 | 1.397474 |
| C21 | H40 | 1.094838 |
| C21 | C23 | 1.523809 |
| C21 | H39 | 1.094813 |
| C21 | C25 | 1.523429 |
| C22 | H43 | 1.081760 |
| C22 | C24 | 1.381914 |
| C23 | C26 | 1.516794 |
| C23 | H41 | 1.093334 |
| C23 | H42 | 1.093822 |
| C25 | H44 | 1.092922 |
| C25 | H45 | 1.094748 |
| C25 | C27 | 1.520690 |
| C26 | H46 | 1.088857 |
| C26 | H47 | 1.091042 |
| C27 | H50 | 1.090830 |
| C27 | H48 | 1.091565 |
| C27 | H49 | 1.091607 |
| C28 | H51 | 1.091479 |
| C28 | H52 | 1.093866 |
| C28 | C29 | 1.516396 |
Solvation input
| CPCM Dielectric | -0.04328567Eh |
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 | -1805.20490046 | Eh |
| Nuclear Repulsion | 3112.93959650 | Eh |
| Electronic Energy | -4918.14449696 | Eh |
| One Electron Energy | -8663.55716152 | Eh |
| Two Electron Energy | 3745.41266456 | Eh |
| Potential Energy | -3604.15597760 | Eh |
| Kinetic Energy | 1798.95107714 | Eh |
| Virial Ratio | 2.00347637 | |
| Dispersion correction | -0.030468156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.34765 | 29.70570 | -1.64196 |
| y | -30.14183 | 29.39021 | -0.75163 |
| z | -39.44991 | 38.23071 | -1.21920 |
| μ [Debye] | 5.53822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20490046 | Eh |
| Final Single Point Energy | -1805.23536862 | |
| CPCM Dielectric | -0.04328567 | Eh |
| Nuclear Repulsion | 3112.9395965 | Eh |
| Dispersion correction | -0.030468156 | Eh |
Report data
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