GENERAL INFO
| Title: | flumiclorac-pentyl_CONF133_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363831 |
| 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 | 1.720885 |
| F2 | C19 | 1.335844 |
| O3 | C15 | 1.204043 |
| O4 | C16 | 1.204972 |
| O5 | C28 | 1.405963 |
| O5 | C20 | 1.348230 |
| O6 | C26 | 1.441571 |
| O6 | C29 | 1.318439 |
| O7 | C29 | 1.204920 |
| N8 | C16 | 1.392589 |
| N8 | C15 | 1.392771 |
| N8 | C17 | 1.402709 |
| C9 | C11 | 1.529885 |
| C9 | H30 | 1.090333 |
| C9 | H31 | 1.093472 |
| C9 | C10 | 1.528311 |
| C10 | H32 | 1.090258 |
| C10 | C12 | 1.529774 |
| C10 | H33 | 1.093558 |
| C11 | H34 | 1.094648 |
| C11 | C13 | 1.482812 |
| C11 | H35 | 1.092590 |
| C12 | H37 | 1.093601 |
| C12 | H36 | 1.094571 |
| C12 | C14 | 1.482056 |
| C13 | C14 | 1.333807 |
| C13 | C15 | 1.482779 |
| C14 | C16 | 1.480765 |
| C17 | C19 | 1.382759 |
| C17 | C18 | 1.389263 |
| C18 | C20 | 1.386561 |
| C18 | H38 | 1.081765 |
| C19 | C22 | 1.378771 |
| C20 | C24 | 1.397214 |
| C21 | C25 | 1.522888 |
| C21 | C23 | 1.523534 |
| C21 | H40 | 1.094389 |
| C21 | H39 | 1.095622 |
| C22 | H43 | 1.081836 |
| C22 | C24 | 1.382278 |
| C23 | C26 | 1.514303 |
| C23 | H42 | 1.093459 |
| C23 | H41 | 1.094328 |
| C25 | H44 | 1.094012 |
| C25 | C27 | 1.520349 |
| C25 | H45 | 1.094186 |
| C26 | H46 | 1.090969 |
| C26 | H47 | 1.089354 |
| C27 | H48 | 1.091869 |
| C27 | H50 | 1.090879 |
| C27 | H49 | 1.091951 |
| C28 | H52 | 1.094441 |
| C28 | H51 | 1.091294 |
| C28 | C29 | 1.513607 |
Solvation input
| CPCM Dielectric | -0.04957849Eh |
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 | -1805.20653924 | Eh |
| Nuclear Repulsion | 3058.01562321 | Eh |
| Electronic Energy | -4863.22216245 | Eh |
| One Electron Energy | -8554.86140132 | Eh |
| Two Electron Energy | 3691.63923887 | Eh |
| Potential Energy | -3604.15788135 | Eh |
| Kinetic Energy | 1798.95134211 | Eh |
| Virial Ratio | 2.00347714 | |
| Dispersion correction | -0.028547857 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.45086 | 26.96086 | -1.49000 |
| y | -43.28865 | 41.51452 | -1.77413 |
| z | -38.51904 | 35.74132 | -2.77772 |
| μ [Debye] | 9.19392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20653924 | Eh |
| Final Single Point Energy | -1805.23508709 | |
| CPCM Dielectric | -0.04957849 | Eh |
| Nuclear Repulsion | 3058.01562321 | Eh |
| Dispersion correction | -0.028547857 | Eh |
Report data
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