GENERAL INFO
| Title: | flumiclorac-pentyl_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363843 |
| 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 | 1.721180 |
| F2 | C19 | 1.336292 |
| O3 | C15 | 1.203799 |
| O4 | C16 | 1.204392 |
| O5 | C28 | 1.407368 |
| O5 | C20 | 1.348345 |
| O6 | C26 | 1.442265 |
| O6 | C29 | 1.314679 |
| O7 | C29 | 1.206696 |
| N8 | C17 | 1.403880 |
| N8 | C16 | 1.393222 |
| N8 | C15 | 1.394412 |
| C9 | H30 | 1.093330 |
| C9 | H31 | 1.090256 |
| C9 | C11 | 1.529846 |
| C9 | C10 | 1.527832 |
| C10 | H32 | 1.093287 |
| C10 | C12 | 1.529439 |
| C10 | H33 | 1.090339 |
| C11 | C13 | 1.482649 |
| C11 | H34 | 1.092345 |
| C11 | H35 | 1.094389 |
| C12 | C14 | 1.482393 |
| C12 | H37 | 1.094553 |
| C12 | H36 | 1.092313 |
| C13 | C15 | 1.482169 |
| C13 | C14 | 1.333306 |
| C14 | C16 | 1.480885 |
| C17 | C19 | 1.383116 |
| C17 | C18 | 1.390326 |
| C18 | C20 | 1.387483 |
| C18 | H38 | 1.081804 |
| C19 | C22 | 1.379108 |
| C20 | C24 | 1.397027 |
| C21 | H40 | 1.094567 |
| C21 | H39 | 1.095120 |
| C21 | C25 | 1.525978 |
| C21 | C23 | 1.524927 |
| C22 | H43 | 1.081792 |
| C22 | C24 | 1.381690 |
| C23 | H42 | 1.094558 |
| C23 | H41 | 1.092249 |
| C23 | C26 | 1.511928 |
| C25 | H45 | 1.093119 |
| C25 | H44 | 1.094589 |
| C25 | C27 | 1.521837 |
| C26 | H47 | 1.088998 |
| C26 | H46 | 1.090839 |
| C27 | H50 | 1.091284 |
| C27 | H48 | 1.090683 |
| C27 | H49 | 1.090826 |
| C28 | H51 | 1.092175 |
| C28 | H52 | 1.092707 |
| C28 | C29 | 1.515400 |
Solvation input
| CPCM Dielectric | -0.04360476Eh |
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 | -1805.20361650 | Eh |
| Nuclear Repulsion | 3131.96049386 | Eh |
| Electronic Energy | -4937.16411036 | Eh |
| One Electron Energy | -8702.55388531 | Eh |
| Two Electron Energy | 3765.38977495 | Eh |
| Potential Energy | -3604.15528161 | Eh |
| Kinetic Energy | 1798.95166511 | Eh |
| Virial Ratio | 2.00347533 | |
| Dispersion correction | -0.031233305 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.10779 | 19.60272 | -1.50507 |
| y | 12.04389 | -11.93171 | 0.11217 |
| z | 28.57421 | -27.64002 | 0.93419 |
| μ [Debye] | 4.51162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2036165 | Eh |
| Final Single Point Energy | -1805.2348498 | |
| CPCM Dielectric | -0.04360476 | Eh |
| Nuclear Repulsion | 3131.96049386 | Eh |
| Dispersion correction | -0.031233305 | Eh |
Report data
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