GENERAL INFO
| Title: | flumiclorac-pentyl_CONF204_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363983 |
| 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 | 1.721486 |
| F2 | C19 | 1.334831 |
| O3 | C15 | 1.201965 |
| O4 | C16 | 1.202691 |
| O5 | C20 | 1.344490 |
| O5 | C28 | 1.405520 |
| O6 | C29 | 1.313563 |
| O6 | C26 | 1.441710 |
| O7 | C29 | 1.204906 |
| N8 | C17 | 1.403077 |
| N8 | C15 | 1.392741 |
| N8 | C16 | 1.393539 |
| C9 | H30 | 1.090936 |
| C9 | H31 | 1.093920 |
| C9 | C10 | 1.528326 |
| C9 | C11 | 1.529734 |
| C10 | C12 | 1.529874 |
| C10 | H33 | 1.093825 |
| C10 | H32 | 1.090934 |
| C11 | H35 | 1.092485 |
| C11 | C13 | 1.483248 |
| C11 | H34 | 1.094820 |
| C12 | C14 | 1.483034 |
| C12 | H36 | 1.094744 |
| C12 | H37 | 1.092387 |
| C13 | C15 | 1.483690 |
| C13 | C14 | 1.333541 |
| C14 | C16 | 1.483062 |
| C17 | C18 | 1.389108 |
| C17 | C19 | 1.382118 |
| C18 | H38 | 1.081607 |
| C18 | C20 | 1.387797 |
| C19 | C22 | 1.379452 |
| C20 | C24 | 1.397778 |
| C21 | H40 | 1.095640 |
| C21 | C23 | 1.524077 |
| C21 | C25 | 1.523682 |
| C21 | H39 | 1.094139 |
| C22 | H43 | 1.082069 |
| C22 | C24 | 1.382018 |
| C23 | H41 | 1.094337 |
| C23 | H42 | 1.094179 |
| C23 | C26 | 1.510710 |
| C25 | H45 | 1.094580 |
| C25 | H44 | 1.094670 |
| C25 | C27 | 1.521288 |
| C26 | H46 | 1.091098 |
| C26 | H47 | 1.091882 |
| C27 | H48 | 1.091461 |
| C27 | H49 | 1.092381 |
| C27 | H50 | 1.091903 |
| C28 | H52 | 1.094127 |
| C28 | C29 | 1.517441 |
| C28 | H51 | 1.092656 |
Solvation input
| CPCM Dielectric | -0.03565947Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.21730218 | Eh |
| Nuclear Repulsion | 2983.61500949 | Eh |
| Electronic Energy | -4788.83231166 | Eh |
| One Electron Energy | -8405.59139506 | Eh |
| Two Electron Energy | 3616.75908339 | Eh |
| Potential Energy | -3604.17686329 | Eh |
| Kinetic Energy | 1798.95956112 | Eh |
| Virial Ratio | 2.00347853 | |
| Dispersion correction | -0.025804778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.17059 | -1.21271 | -1.38330 |
| y | -39.25851 | 38.20789 | -1.05062 |
| z | -18.89860 | 18.62359 | -0.27501 |
| μ [Debye] | 4.47021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21730218 | Eh |
| Final Single Point Energy | -1805.24310695 | |
| CPCM Dielectric | -0.03565947 | Eh |
| Nuclear Repulsion | 2983.61500949 | Eh |
| Dispersion correction | -0.025804778 | Eh |
Report data
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