GENERAL INFO
| Title: | flumiclorac-pentyl_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363902 |
| 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 | 1.721789 |
| F2 | C19 | 1.335351 |
| O3 | C15 | 1.201974 |
| O4 | C16 | 1.203164 |
| O5 | C28 | 1.404012 |
| O5 | C20 | 1.343704 |
| O6 | C26 | 1.444189 |
| O6 | C29 | 1.314266 |
| O7 | C29 | 1.205826 |
| N8 | C16 | 1.393347 |
| N8 | C17 | 1.402504 |
| N8 | C15 | 1.393040 |
| C9 | H31 | 1.090888 |
| C9 | H30 | 1.093908 |
| C9 | C10 | 1.528061 |
| C9 | C11 | 1.530017 |
| C10 | C12 | 1.529473 |
| C10 | H33 | 1.090894 |
| C10 | H32 | 1.093904 |
| C11 | H35 | 1.095011 |
| C11 | C13 | 1.483019 |
| C11 | H34 | 1.092572 |
| C12 | C14 | 1.483085 |
| C12 | H37 | 1.095073 |
| C12 | H36 | 1.092637 |
| C13 | C15 | 1.483195 |
| C13 | C14 | 1.333758 |
| C14 | C16 | 1.482795 |
| C17 | C19 | 1.382354 |
| C17 | C18 | 1.389073 |
| C18 | H38 | 1.082080 |
| C18 | C20 | 1.388013 |
| C19 | C22 | 1.379235 |
| C20 | C24 | 1.397380 |
| C21 | C25 | 1.526109 |
| C21 | H39 | 1.094555 |
| C21 | C23 | 1.527410 |
| C21 | H40 | 1.094535 |
| C22 | C24 | 1.381831 |
| C22 | H43 | 1.081971 |
| C23 | H42 | 1.093777 |
| C23 | H41 | 1.093625 |
| C23 | C26 | 1.512356 |
| C25 | C27 | 1.521013 |
| C25 | H45 | 1.093854 |
| C25 | H44 | 1.090885 |
| C26 | H47 | 1.093116 |
| C26 | H46 | 1.091596 |
| C27 | H48 | 1.093078 |
| C27 | H50 | 1.090449 |
| C27 | H49 | 1.090778 |
| C28 | H51 | 1.092532 |
| C28 | C29 | 1.516826 |
| C28 | H52 | 1.094381 |
Solvation input
| CPCM Dielectric | -0.03554034Eh |
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 | -1805.21440209 | Eh |
| Nuclear Repulsion | 3141.40019553 | Eh |
| Electronic Energy | -4946.61459762 | Eh |
| One Electron Energy | -8721.33961149 | Eh |
| Two Electron Energy | 3774.72501388 | Eh |
| Potential Energy | -3604.17109622 | Eh |
| Kinetic Energy | 1798.95669413 | Eh |
| Virial Ratio | 2.00347852 | |
| Dispersion correction | -0.032220535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.33180 | 11.84837 | -1.48343 |
| y | -7.09796 | 6.64829 | -0.44967 |
| z | 32.00582 | -30.88700 | 1.11882 |
| μ [Debye] | 4.85911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21440209 | Eh |
| Final Single Point Energy | -1805.24662263 | |
| CPCM Dielectric | -0.03554034 | Eh |
| Nuclear Repulsion | 3141.40019553 | Eh |
| Dispersion correction | -0.032220535 | Eh |
Report data
This HTML file
