GENERAL INFO
| Title: | flumiclorac-pentyl_CONF330_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363935 |
| 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 | 1.721590 |
| F2 | C19 | 1.335332 |
| O3 | C15 | 1.202199 |
| O4 | C16 | 1.202736 |
| O5 | C20 | 1.344572 |
| O5 | C28 | 1.405162 |
| O6 | C29 | 1.312922 |
| O6 | C26 | 1.440369 |
| O7 | C29 | 1.205074 |
| N8 | C17 | 1.402791 |
| N8 | C15 | 1.392572 |
| N8 | C16 | 1.392600 |
| C9 | H31 | 1.090882 |
| C9 | C10 | 1.528257 |
| C9 | H30 | 1.093714 |
| C9 | C11 | 1.529955 |
| C10 | H32 | 1.093866 |
| C10 | C12 | 1.529899 |
| C10 | H33 | 1.090798 |
| C11 | H34 | 1.092651 |
| C11 | H35 | 1.095027 |
| C11 | C13 | 1.483136 |
| C12 | H36 | 1.092602 |
| C12 | H37 | 1.094766 |
| C12 | C14 | 1.483206 |
| C13 | C15 | 1.483198 |
| C13 | C14 | 1.333878 |
| C14 | C16 | 1.483968 |
| C17 | C18 | 1.387605 |
| C17 | C19 | 1.382091 |
| C18 | H38 | 1.082103 |
| C18 | C20 | 1.388036 |
| C19 | C22 | 1.378977 |
| C20 | C24 | 1.397579 |
| C21 | H40 | 1.095675 |
| C21 | C23 | 1.525156 |
| C21 | C25 | 1.526282 |
| C21 | H39 | 1.093285 |
| C22 | C24 | 1.382727 |
| C22 | H43 | 1.082067 |
| C23 | H42 | 1.093169 |
| C23 | H41 | 1.094865 |
| C23 | C26 | 1.511085 |
| C25 | H44 | 1.093308 |
| C25 | H45 | 1.094586 |
| C25 | C27 | 1.522262 |
| C26 | H46 | 1.092357 |
| C26 | H47 | 1.092548 |
| C27 | H49 | 1.092558 |
| C27 | H48 | 1.091072 |
| C27 | H50 | 1.091138 |
| C28 | H51 | 1.092381 |
| C28 | C29 | 1.517294 |
| C28 | H52 | 1.093836 |
Solvation input
| CPCM Dielectric | -0.03594786Eh |
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 | -1805.21656170 | Eh |
| Nuclear Repulsion | 3011.87727103 | Eh |
| Electronic Energy | -4817.09383273 | Eh |
| One Electron Energy | -8462.10870852 | Eh |
| Two Electron Energy | 3645.01487579 | Eh |
| Potential Energy | -3604.17816642 | Eh |
| Kinetic Energy | 1798.96160472 | Eh |
| Virial Ratio | 2.00347698 | |
| Dispersion correction | -0.026544923 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.14476 | 4.68729 | -1.45747 |
| y | -33.83821 | 33.06165 | -0.77656 |
| z | -22.00502 | 21.58255 | -0.42247 |
| μ [Debye] | 4.33281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2165617 | Eh |
| Final Single Point Energy | -1805.24310662 | |
| CPCM Dielectric | -0.03594786 | Eh |
| Nuclear Repulsion | 3011.87727103 | Eh |
| Dispersion correction | -0.026544923 | Eh |
Report data
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