GENERAL INFO
| Title: | flumiclorac-pentyl_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363776 |
| 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 | 1.720852 |
| F2 | C19 | 1.334843 |
| O3 | C15 | 1.204016 |
| O4 | C16 | 1.204575 |
| O5 | C28 | 1.406721 |
| O5 | C20 | 1.347406 |
| O6 | C29 | 1.314775 |
| O6 | C26 | 1.443333 |
| O7 | C29 | 1.207154 |
| N8 | C16 | 1.392260 |
| N8 | C15 | 1.393380 |
| N8 | C17 | 1.403493 |
| C9 | C11 | 1.529621 |
| C9 | H31 | 1.093517 |
| C9 | C10 | 1.527693 |
| C9 | H30 | 1.090459 |
| C10 | H33 | 1.093955 |
| C10 | H32 | 1.090401 |
| C10 | C12 | 1.529374 |
| C11 | C13 | 1.482834 |
| C11 | H35 | 1.092445 |
| C11 | H34 | 1.094527 |
| C12 | C14 | 1.482494 |
| C12 | H36 | 1.094501 |
| C12 | H37 | 1.092750 |
| C13 | C15 | 1.482509 |
| C13 | C14 | 1.334083 |
| C14 | C16 | 1.481887 |
| C17 | C19 | 1.381682 |
| C17 | C18 | 1.389614 |
| C18 | C20 | 1.386192 |
| C18 | H38 | 1.081406 |
| C19 | C22 | 1.379451 |
| C20 | C24 | 1.397574 |
| C21 | H40 | 1.093243 |
| C21 | H39 | 1.094876 |
| C21 | C23 | 1.524664 |
| C21 | C25 | 1.526995 |
| C22 | H43 | 1.081799 |
| C22 | C24 | 1.381733 |
| C23 | C26 | 1.513902 |
| C23 | H42 | 1.094384 |
| C23 | H41 | 1.093507 |
| C25 | H44 | 1.093399 |
| C25 | C27 | 1.521887 |
| C25 | H45 | 1.093660 |
| C26 | H47 | 1.089986 |
| C26 | H46 | 1.089193 |
| C27 | H49 | 1.091739 |
| C27 | H48 | 1.090787 |
| C27 | H50 | 1.090993 |
| C28 | H51 | 1.091846 |
| C28 | H52 | 1.094054 |
| C28 | C29 | 1.514960 |
Solvation input
| CPCM Dielectric | -0.04515444Eh |
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 | -1805.20406695 | Eh |
| Nuclear Repulsion | 3125.02197420 | Eh |
| Electronic Energy | -4930.22604115 | Eh |
| One Electron Energy | -8687.71881255 | Eh |
| Two Electron Energy | 3757.49277140 | Eh |
| Potential Energy | -3604.15147235 | Eh |
| Kinetic Energy | 1798.94740540 | Eh |
| Virial Ratio | 2.00347796 | |
| Dispersion correction | -0.031328319 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.12344 | 33.33497 | -1.78847 |
| y | -44.38878 | 43.13966 | -1.24912 |
| z | 4.08209 | -3.97838 | 0.10370 |
| μ [Debye] | 5.55119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20406695 | Eh |
| Final Single Point Energy | -1805.23539526 | |
| CPCM Dielectric | -0.04515444 | Eh |
| Nuclear Repulsion | 3125.0219742 | Eh |
| Dispersion correction | -0.031328319 | Eh |
Report data
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