GENERAL INFO
| Title: | flumiclorac-pentyl_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363780 |
| 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 | 1.721688 |
| F2 | C19 | 1.335545 |
| O3 | C15 | 1.204432 |
| O4 | C16 | 1.204340 |
| O5 | C28 | 1.406970 |
| O5 | C20 | 1.346773 |
| O6 | C29 | 1.313231 |
| O6 | C26 | 1.443959 |
| O7 | C29 | 1.207666 |
| N8 | C16 | 1.393555 |
| N8 | C15 | 1.393049 |
| N8 | C17 | 1.403461 |
| C9 | C10 | 1.527843 |
| C9 | H30 | 1.094160 |
| C9 | H31 | 1.090379 |
| C9 | C11 | 1.529144 |
| C10 | H32 | 1.093523 |
| C10 | C12 | 1.529230 |
| C10 | H33 | 1.090410 |
| C11 | C13 | 1.482245 |
| C11 | H35 | 1.094546 |
| C11 | H34 | 1.092559 |
| C12 | H37 | 1.094785 |
| C12 | C14 | 1.482490 |
| C12 | H36 | 1.092209 |
| C13 | C15 | 1.481342 |
| C13 | C14 | 1.333749 |
| C14 | C16 | 1.481825 |
| C17 | C18 | 1.389353 |
| C17 | C19 | 1.382593 |
| C18 | C20 | 1.386596 |
| C18 | H38 | 1.081359 |
| C19 | C22 | 1.378949 |
| C20 | C24 | 1.397393 |
| C21 | H40 | 1.094845 |
| C21 | C23 | 1.525012 |
| C21 | H39 | 1.093328 |
| C21 | C25 | 1.527210 |
| C22 | H43 | 1.081735 |
| C22 | C24 | 1.381778 |
| C23 | C26 | 1.514566 |
| C23 | H42 | 1.093582 |
| C23 | H41 | 1.094705 |
| C25 | H44 | 1.093205 |
| C25 | C27 | 1.521871 |
| C25 | H45 | 1.093768 |
| C26 | H47 | 1.088708 |
| C26 | H46 | 1.090282 |
| C27 | H48 | 1.090849 |
| C27 | H49 | 1.091827 |
| C27 | H50 | 1.090966 |
| C28 | H51 | 1.094966 |
| C28 | C29 | 1.515085 |
| C28 | H52 | 1.091317 |
Solvation input
| CPCM Dielectric | -0.04549172Eh |
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 | -1805.20352573 | Eh |
| Nuclear Repulsion | 3138.55251316 | Eh |
| Electronic Energy | -4943.75603889 | Eh |
| One Electron Energy | -8714.57368980 | Eh |
| Two Electron Energy | 3770.81765091 | Eh |
| Potential Energy | -3604.15042987 | Eh |
| Kinetic Energy | 1798.94690413 | Eh |
| Virial Ratio | 2.00347794 | |
| Dispersion correction | -0.032232351 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.74467 | 31.84615 | -1.89852 |
| y | -42.18792 | 41.09319 | -1.09474 |
| z | -20.98929 | 20.12258 | -0.86671 |
| μ [Debye] | 5.99025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20352573 | Eh |
| Final Single Point Energy | -1805.23575808 | |
| CPCM Dielectric | -0.04549172 | Eh |
| Nuclear Repulsion | 3138.55251316 | Eh |
| Dispersion correction | -0.032232351 | Eh |
Report data
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