GENERAL INFO
| Title: | flumiclorac-pentyl_CONF216_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363978 |
| 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 | 1.720666 |
| F2 | C19 | 1.335376 |
| O3 | C15 | 1.202458 |
| O4 | C16 | 1.202380 |
| O5 | C28 | 1.405717 |
| O5 | C20 | 1.346307 |
| O6 | C29 | 1.317449 |
| O6 | C26 | 1.441059 |
| O7 | C29 | 1.202935 |
| N8 | C16 | 1.393416 |
| N8 | C15 | 1.392526 |
| N8 | C17 | 1.403472 |
| C9 | C10 | 1.528130 |
| C9 | H31 | 1.090926 |
| C9 | H30 | 1.093831 |
| C9 | C11 | 1.529952 |
| C10 | H32 | 1.093731 |
| C10 | H33 | 1.090928 |
| C10 | C12 | 1.529436 |
| C11 | C13 | 1.483081 |
| C11 | H35 | 1.094810 |
| C11 | H34 | 1.092827 |
| C12 | H37 | 1.095440 |
| C12 | C14 | 1.483178 |
| C12 | H36 | 1.092506 |
| C13 | C15 | 1.484206 |
| C13 | C14 | 1.333575 |
| C14 | C16 | 1.482994 |
| C17 | C19 | 1.382313 |
| C17 | C18 | 1.388341 |
| C18 | H38 | 1.081416 |
| C18 | C20 | 1.386771 |
| C19 | C22 | 1.380142 |
| C20 | C24 | 1.396621 |
| C21 | H40 | 1.094553 |
| C21 | C23 | 1.525818 |
| C21 | C25 | 1.523457 |
| C21 | H39 | 1.094489 |
| C22 | H43 | 1.081958 |
| C22 | C24 | 1.382687 |
| C23 | H41 | 1.091671 |
| C23 | H42 | 1.094693 |
| C23 | C26 | 1.517813 |
| C25 | C27 | 1.520894 |
| C25 | H44 | 1.094709 |
| C25 | H45 | 1.093710 |
| C26 | H46 | 1.088929 |
| C26 | H47 | 1.091688 |
| C27 | H48 | 1.091087 |
| C27 | H49 | 1.092258 |
| C27 | H50 | 1.091920 |
| C28 | C29 | 1.519141 |
| C28 | H52 | 1.092509 |
| C28 | H51 | 1.093263 |
Solvation input
| CPCM Dielectric | -0.04012452Eh |
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 | -1805.21478598 | Eh |
| Nuclear Repulsion | 3135.49801230 | Eh |
| Electronic Energy | -4940.71279828 | Eh |
| One Electron Energy | -8708.95802023 | Eh |
| Two Electron Energy | 3768.24522195 | Eh |
| Potential Energy | -3604.17316526 | Eh |
| Kinetic Energy | 1798.95837928 | Eh |
| Virial Ratio | 2.00347779 | |
| Dispersion correction | -0.032230210 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.13737 | 33.81785 | -2.31952 |
| y | -45.13521 | 42.46423 | -2.67098 |
| z | -18.82202 | 18.55938 | -0.26264 |
| μ [Debye] | 9.01650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21478598 | Eh |
| Final Single Point Energy | -1805.24701619 | |
| CPCM Dielectric | -0.04012452 | Eh |
| Nuclear Repulsion | 3135.4980123 | Eh |
| Dispersion correction | -0.032230210 | Eh |
Report data
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