GENERAL INFO
| Title: | flumiclorac-pentyl_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363967 |
| 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 | 1.721771 |
| F2 | C19 | 1.335528 |
| O3 | C15 | 1.202127 |
| O4 | C16 | 1.203079 |
| O5 | C28 | 1.402757 |
| O5 | C20 | 1.344671 |
| O6 | C29 | 1.318743 |
| O6 | C26 | 1.439619 |
| O7 | C29 | 1.202403 |
| N8 | C17 | 1.402940 |
| N8 | C15 | 1.393008 |
| N8 | C16 | 1.391151 |
| C9 | C11 | 1.530175 |
| C9 | H30 | 1.093799 |
| C9 | H31 | 1.090914 |
| C9 | C10 | 1.528601 |
| C10 | C12 | 1.530038 |
| C10 | H32 | 1.093856 |
| C10 | H33 | 1.090876 |
| C11 | H35 | 1.094911 |
| C11 | H34 | 1.092718 |
| C11 | C13 | 1.483082 |
| C12 | C14 | 1.483042 |
| C12 | H36 | 1.092832 |
| C12 | H37 | 1.095054 |
| C13 | C14 | 1.333992 |
| C13 | C15 | 1.483614 |
| C14 | C16 | 1.483392 |
| C17 | C19 | 1.381962 |
| C17 | C18 | 1.388729 |
| C18 | C20 | 1.387662 |
| C18 | H38 | 1.082007 |
| C19 | C22 | 1.378955 |
| C20 | C24 | 1.397779 |
| C21 | H40 | 1.094855 |
| C21 | C25 | 1.525759 |
| C21 | H39 | 1.095080 |
| C21 | C23 | 1.525827 |
| C22 | H43 | 1.081929 |
| C22 | C24 | 1.382197 |
| C23 | C26 | 1.515795 |
| C23 | H41 | 1.092423 |
| C23 | H42 | 1.094474 |
| C25 | H45 | 1.093331 |
| C25 | H44 | 1.094482 |
| C25 | C27 | 1.521649 |
| C26 | H46 | 1.091860 |
| C26 | H47 | 1.089968 |
| C27 | H50 | 1.090275 |
| C27 | H48 | 1.091404 |
| C27 | H49 | 1.092405 |
| C28 | H51 | 1.092475 |
| C28 | C29 | 1.516149 |
| C28 | H52 | 1.094961 |
Solvation input
| CPCM Dielectric | -0.03972930Eh |
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 | -1805.21685530 | Eh |
| Nuclear Repulsion | 3020.94461782 | Eh |
| Electronic Energy | -4826.16147312 | Eh |
| One Electron Energy | -8480.76680678 | Eh |
| Two Electron Energy | 3654.60533366 | Eh |
| Potential Energy | -3604.17152800 | Eh |
| Kinetic Energy | 1798.95467270 | Eh |
| Virial Ratio | 2.00348101 | |
| Dispersion correction | -0.027101313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.96354 | 24.47027 | -1.49327 |
| y | -43.52885 | 42.58192 | -0.94693 |
| z | -39.36117 | 36.38547 | -2.97569 |
| μ [Debye] | 8.79818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2168553 | Eh |
| Final Single Point Energy | -1805.24395661 | |
| CPCM Dielectric | -0.0397293 | Eh |
| Nuclear Repulsion | 3020.94461782 | Eh |
| Dispersion correction | -0.027101313 | Eh |
Report data
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