GENERAL INFO
| Title: | flumiclorac-pentyl_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363828 |
| 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 | 1.720989 |
| F2 | C19 | 1.335720 |
| O3 | C15 | 1.204054 |
| O4 | C16 | 1.204368 |
| O5 | C28 | 1.408844 |
| O5 | C20 | 1.349810 |
| O6 | C29 | 1.315444 |
| O6 | C26 | 1.442418 |
| O7 | C29 | 1.206663 |
| N8 | C16 | 1.392929 |
| N8 | C15 | 1.394115 |
| N8 | C17 | 1.403112 |
| C9 | H31 | 1.093563 |
| C9 | C10 | 1.527715 |
| C9 | H30 | 1.090412 |
| C9 | C11 | 1.529590 |
| C10 | H33 | 1.093272 |
| C10 | C12 | 1.529686 |
| C10 | H32 | 1.090375 |
| C11 | C13 | 1.482729 |
| C11 | H35 | 1.092172 |
| C11 | H34 | 1.094438 |
| C12 | H36 | 1.094626 |
| C12 | H37 | 1.092213 |
| C12 | C14 | 1.482554 |
| C13 | C14 | 1.333498 |
| C13 | C15 | 1.481216 |
| C14 | C16 | 1.482336 |
| C17 | C19 | 1.383511 |
| C17 | C18 | 1.388477 |
| C18 | H38 | 1.081887 |
| C18 | C20 | 1.387884 |
| C19 | C22 | 1.378422 |
| C20 | C24 | 1.396189 |
| C21 | H39 | 1.093602 |
| C21 | H40 | 1.094976 |
| C21 | C25 | 1.525577 |
| C21 | C23 | 1.525937 |
| C22 | C24 | 1.382664 |
| C22 | H43 | 1.081776 |
| C23 | H42 | 1.094845 |
| C23 | H41 | 1.092638 |
| C23 | C26 | 1.513702 |
| C25 | H44 | 1.094852 |
| C25 | H45 | 1.093658 |
| C25 | C27 | 1.522457 |
| C26 | H47 | 1.089813 |
| C26 | H46 | 1.090044 |
| C27 | H50 | 1.091144 |
| C27 | H48 | 1.090973 |
| C27 | H49 | 1.091664 |
| C28 | C29 | 1.517607 |
| C28 | H51 | 1.092471 |
| C28 | H52 | 1.092298 |
Solvation input
| CPCM Dielectric | -0.04487184Eh |
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 | -1805.20371392 | Eh |
| Nuclear Repulsion | 3152.82620879 | Eh |
| Electronic Energy | -4958.02992271 | Eh |
| One Electron Energy | -8744.36438477 | Eh |
| Two Electron Energy | 3786.33446207 | Eh |
| Potential Energy | -3604.14845359 | Eh |
| Kinetic Energy | 1798.94473967 | Eh |
| Virial Ratio | 2.00347925 | |
| Dispersion correction | -0.032232544 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.00387 | 22.50409 | -1.49978 |
| y | 17.66332 | -17.33576 | 0.32756 |
| z | 24.37334 | -23.63613 | 0.73721 |
| μ [Debye] | 4.32860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20371392 | Eh |
| Final Single Point Energy | -1805.23594646 | |
| CPCM Dielectric | -0.04487184 | Eh |
| Nuclear Repulsion | 3152.82620879 | Eh |
| Dispersion correction | -0.032232544 | Eh |
Report data
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