GENERAL INFO
| Title: | flumiclorac-pentyl_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363778 |
| 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 | 1.721057 |
| F2 | C19 | 1.335091 |
| O3 | C15 | 1.204432 |
| O4 | C16 | 1.203740 |
| O5 | C28 | 1.406814 |
| O5 | C20 | 1.347384 |
| O6 | C29 | 1.310759 |
| O6 | C26 | 1.441535 |
| O7 | C29 | 1.207231 |
| N8 | C16 | 1.394234 |
| N8 | C15 | 1.391935 |
| N8 | C17 | 1.403870 |
| C9 | C11 | 1.529800 |
| C9 | H30 | 1.090280 |
| C9 | C10 | 1.527890 |
| C9 | H31 | 1.093423 |
| C10 | C12 | 1.529283 |
| C10 | H32 | 1.090336 |
| C10 | H33 | 1.093489 |
| C11 | H35 | 1.092168 |
| C11 | C13 | 1.482905 |
| C11 | H34 | 1.094425 |
| C12 | H37 | 1.091928 |
| C12 | H36 | 1.093994 |
| C12 | C14 | 1.482712 |
| C13 | C15 | 1.482430 |
| C13 | C14 | 1.333554 |
| C14 | C16 | 1.481450 |
| C17 | C19 | 1.382638 |
| C17 | C18 | 1.389978 |
| C18 | H38 | 1.081793 |
| C18 | C20 | 1.387150 |
| C19 | C22 | 1.378560 |
| C20 | C24 | 1.397345 |
| C21 | H39 | 1.094323 |
| C21 | C25 | 1.525625 |
| C21 | C23 | 1.525238 |
| C21 | H40 | 1.094151 |
| C22 | H43 | 1.081764 |
| C22 | C24 | 1.381557 |
| C23 | H42 | 1.093465 |
| C23 | H41 | 1.093333 |
| C23 | C26 | 1.511257 |
| C25 | C27 | 1.522061 |
| C25 | H44 | 1.094049 |
| C25 | H45 | 1.092146 |
| C26 | H47 | 1.091423 |
| C26 | H46 | 1.091978 |
| C27 | H50 | 1.090611 |
| C27 | H49 | 1.090714 |
| C27 | H48 | 1.092632 |
| C28 | H51 | 1.094192 |
| C28 | C29 | 1.515071 |
| C28 | H52 | 1.091076 |
Solvation input
| CPCM Dielectric | -0.04469829Eh |
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 | -1805.20522352 | Eh |
| Nuclear Repulsion | 3119.93456384 | Eh |
| Electronic Energy | -4925.13978736 | Eh |
| One Electron Energy | -8678.08262619 | Eh |
| Two Electron Energy | 3752.94283883 | Eh |
| Potential Energy | -3604.17036653 | Eh |
| Kinetic Energy | 1798.96514301 | Eh |
| Virial Ratio | 2.00346871 | |
| Dispersion correction | -0.030517293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.97675 | 18.16827 | -1.80847 |
| y | -26.59758 | 25.66296 | -0.93461 |
| z | -17.19246 | 16.88820 | -0.30426 |
| μ [Debye] | 5.23181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20522352 | Eh |
| Final Single Point Energy | -1805.23574081 | |
| CPCM Dielectric | -0.04469829 | Eh |
| Nuclear Repulsion | 3119.93456384 | Eh |
| Dispersion correction | -0.030517293 | Eh |
Report data
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