GENERAL INFO
| Title: | flumiclorac-pentyl_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363982 |
| 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 | 1.721065 |
| F2 | C19 | 1.335291 |
| O3 | C15 | 1.202603 |
| O4 | C16 | 1.202179 |
| O5 | C28 | 1.405958 |
| O5 | C20 | 1.345874 |
| O6 | C29 | 1.318044 |
| O6 | C26 | 1.441637 |
| O7 | C29 | 1.203054 |
| N8 | C16 | 1.392946 |
| N8 | C15 | 1.392650 |
| N8 | C17 | 1.403037 |
| C9 | H31 | 1.093742 |
| C9 | C11 | 1.529940 |
| C9 | H30 | 1.090885 |
| C9 | C10 | 1.527885 |
| C10 | C12 | 1.529518 |
| C10 | H32 | 1.090894 |
| C10 | H33 | 1.094120 |
| C11 | C13 | 1.482913 |
| C11 | H35 | 1.092589 |
| C11 | H34 | 1.095023 |
| C12 | H37 | 1.092778 |
| C12 | C14 | 1.482839 |
| C12 | H36 | 1.094840 |
| C13 | C14 | 1.333652 |
| C13 | C15 | 1.483855 |
| C14 | C16 | 1.482996 |
| C17 | C19 | 1.382002 |
| C17 | C18 | 1.387933 |
| C18 | C20 | 1.387273 |
| C18 | H38 | 1.081027 |
| C19 | C22 | 1.379779 |
| C20 | C24 | 1.396994 |
| C21 | C25 | 1.523340 |
| C21 | H39 | 1.094502 |
| C21 | C23 | 1.526177 |
| C21 | H40 | 1.094690 |
| C22 | H43 | 1.082106 |
| C22 | C24 | 1.382595 |
| C23 | H42 | 1.091991 |
| C23 | H41 | 1.094746 |
| C23 | C26 | 1.517601 |
| C25 | H44 | 1.093758 |
| C25 | H45 | 1.094590 |
| C25 | C27 | 1.521668 |
| C26 | H47 | 1.088965 |
| C26 | H46 | 1.091569 |
| C27 | H50 | 1.091207 |
| C27 | H49 | 1.092157 |
| C27 | H48 | 1.092271 |
| C28 | H51 | 1.092525 |
| C28 | H52 | 1.093575 |
| C28 | C29 | 1.519174 |
Solvation input
| CPCM Dielectric | -0.03980579Eh |
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 | -1805.21487444 | Eh |
| Nuclear Repulsion | 3132.98222896 | Eh |
| Electronic Energy | -4938.19710340 | Eh |
| One Electron Energy | -8703.84187649 | Eh |
| Two Electron Energy | 3765.64477309 | Eh |
| Potential Energy | -3604.17212012 | Eh |
| Kinetic Energy | 1798.95724568 | Eh |
| Virial Ratio | 2.00347848 | |
| Dispersion correction | -0.032068910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.07511 | 33.16244 | -1.91268 |
| y | -44.39326 | 42.31552 | -2.07774 |
| z | -24.59391 | 22.51989 | -2.07401 |
| μ [Debye] | 8.90605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21487444 | Eh |
| Final Single Point Energy | -1805.24694335 | |
| CPCM Dielectric | -0.03980579 | Eh |
| Nuclear Repulsion | 3132.98222896 | Eh |
| Dispersion correction | -0.032068910 | Eh |
Report data
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