GENERAL INFO
| Title: | flumiclorac-pentyl_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363900 |
| 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 | 1.721646 |
| F2 | C19 | 1.335170 |
| O3 | C15 | 1.203131 |
| O4 | C16 | 1.201897 |
| O5 | C20 | 1.346056 |
| O5 | C28 | 1.407366 |
| O6 | C29 | 1.313849 |
| O6 | C26 | 1.440029 |
| O7 | C29 | 1.204768 |
| N8 | C17 | 1.402308 |
| N8 | C16 | 1.393537 |
| N8 | C15 | 1.394283 |
| C9 | C11 | 1.529735 |
| C9 | H30 | 1.090871 |
| C9 | H31 | 1.093762 |
| C9 | C10 | 1.528266 |
| C10 | H32 | 1.090874 |
| C10 | C12 | 1.529982 |
| C10 | H33 | 1.093829 |
| C11 | C13 | 1.483432 |
| C11 | H34 | 1.094877 |
| C11 | H35 | 1.092530 |
| C12 | H37 | 1.092702 |
| C12 | H36 | 1.094911 |
| C12 | C14 | 1.483072 |
| C13 | C15 | 1.482984 |
| C13 | C14 | 1.333602 |
| C14 | C16 | 1.483694 |
| C17 | C18 | 1.388596 |
| C17 | C19 | 1.383101 |
| C18 | C20 | 1.387656 |
| C18 | H38 | 1.082181 |
| C19 | C22 | 1.379061 |
| C20 | C24 | 1.395933 |
| C21 | H40 | 1.093180 |
| C21 | H39 | 1.094345 |
| C21 | C25 | 1.525966 |
| C21 | C23 | 1.527570 |
| C22 | H43 | 1.082091 |
| C22 | C24 | 1.382237 |
| C23 | H42 | 1.093514 |
| C23 | H41 | 1.093719 |
| C23 | C26 | 1.512063 |
| C25 | H45 | 1.093583 |
| C25 | H44 | 1.093011 |
| C25 | C27 | 1.521826 |
| C26 | H46 | 1.092803 |
| C26 | H47 | 1.091999 |
| C27 | H48 | 1.091262 |
| C27 | H50 | 1.091568 |
| C27 | H49 | 1.092560 |
| C28 | C29 | 1.518777 |
| C28 | H52 | 1.092335 |
| C28 | H51 | 1.093235 |
Solvation input
| CPCM Dielectric | -0.03643462Eh |
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 | -1805.21459442 | Eh |
| Nuclear Repulsion | 3154.36716182 | Eh |
| Electronic Energy | -4959.58175624 | Eh |
| One Electron Energy | -8747.32418612 | Eh |
| Two Electron Energy | 3787.74242988 | Eh |
| Potential Energy | -3604.17206246 | Eh |
| Kinetic Energy | 1798.95746804 | Eh |
| Virial Ratio | 2.00347820 | |
| Dispersion correction | -0.032198738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.48121 | 19.04782 | -1.43340 |
| y | -24.54905 | 23.73769 | -0.81135 |
| z | -20.20652 | 19.83511 | -0.37140 |
| μ [Debye] | 4.29170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21459442 | Eh |
| Final Single Point Energy | -1805.24679315 | |
| CPCM Dielectric | -0.03643462 | Eh |
| Nuclear Repulsion | 3154.36716182 | Eh |
| Dispersion correction | -0.032198738 | Eh |
Report data
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