GENERAL INFO
| Title: | flumiclorac-pentyl_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363798 |
| 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 | 1.720944 |
| F2 | C19 | 1.335486 |
| O3 | C15 | 1.204240 |
| O4 | C16 | 1.204855 |
| O5 | C28 | 1.406786 |
| O5 | C20 | 1.348150 |
| O6 | C26 | 1.441508 |
| O6 | C29 | 1.316655 |
| O7 | C29 | 1.206821 |
| N8 | C16 | 1.393057 |
| N8 | C15 | 1.393122 |
| N8 | C17 | 1.403299 |
| C9 | C10 | 1.527870 |
| C9 | H30 | 1.093962 |
| C9 | H31 | 1.090346 |
| C9 | C11 | 1.529921 |
| C10 | H32 | 1.093394 |
| C10 | C12 | 1.529502 |
| C10 | H33 | 1.090304 |
| C11 | C13 | 1.482538 |
| C11 | H35 | 1.094343 |
| C11 | H34 | 1.092485 |
| C12 | C14 | 1.481855 |
| C12 | H36 | 1.092455 |
| C12 | H37 | 1.094426 |
| C13 | C15 | 1.482476 |
| C13 | C14 | 1.333922 |
| C14 | C16 | 1.481184 |
| C17 | C19 | 1.382442 |
| C17 | C18 | 1.388874 |
| C18 | C20 | 1.387230 |
| C18 | H38 | 1.081294 |
| C19 | C22 | 1.378889 |
| C20 | C24 | 1.397404 |
| C21 | H39 | 1.093962 |
| C21 | H40 | 1.094898 |
| C21 | C23 | 1.523358 |
| C21 | C25 | 1.526447 |
| C22 | H43 | 1.081787 |
| C22 | C24 | 1.382172 |
| C23 | C26 | 1.516679 |
| C23 | H42 | 1.092799 |
| C23 | H41 | 1.094222 |
| C25 | H44 | 1.092695 |
| C25 | H45 | 1.094147 |
| C25 | C27 | 1.522656 |
| C26 | H46 | 1.088895 |
| C26 | H47 | 1.091077 |
| C27 | H48 | 1.092071 |
| C27 | H49 | 1.090712 |
| C27 | H50 | 1.091199 |
| C28 | H51 | 1.091340 |
| C28 | H52 | 1.094474 |
| C28 | C29 | 1.515158 |
Solvation input
| CPCM Dielectric | -0.04391882Eh |
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 | -1805.20395481 | Eh |
| Nuclear Repulsion | 3140.30473081 | Eh |
| Electronic Energy | -4945.50868562 | Eh |
| One Electron Energy | -8718.13420120 | Eh |
| Two Electron Energy | 3772.62551557 | Eh |
| Potential Energy | -3604.15672764 | Eh |
| Kinetic Energy | 1798.95277283 | Eh |
| Virial Ratio | 2.00347490 | |
| Dispersion correction | -0.032180019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.30152 | 35.35746 | -1.94406 |
| y | -42.88805 | 41.75179 | -1.13626 |
| z | -2.22539 | 2.14183 | -0.08356 |
| μ [Debye] | 5.72747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20395481 | Eh |
| Final Single Point Energy | -1805.23613483 | |
| CPCM Dielectric | -0.04391882 | Eh |
| Nuclear Repulsion | 3140.30473081 | Eh |
| Dispersion correction | -0.032180019 | Eh |
Report data
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