GENERAL INFO
| Title: | flumiclorac-pentyl_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363858 |
| 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 | 1.721126 |
| F2 | C19 | 1.335003 |
| O3 | C15 | 1.202511 |
| O4 | C16 | 1.202141 |
| O5 | C20 | 1.344675 |
| O5 | C28 | 1.402865 |
| O6 | C29 | 1.318317 |
| O6 | C26 | 1.440562 |
| O7 | C29 | 1.202321 |
| N8 | C16 | 1.394048 |
| N8 | C15 | 1.395104 |
| N8 | C17 | 1.403957 |
| C9 | C11 | 1.529566 |
| C9 | H30 | 1.090902 |
| C9 | H31 | 1.094223 |
| C9 | C10 | 1.528008 |
| C10 | H32 | 1.090906 |
| C10 | C12 | 1.530285 |
| C10 | H33 | 1.093732 |
| C11 | H35 | 1.092759 |
| C11 | H34 | 1.094936 |
| C11 | C13 | 1.483611 |
| C12 | C14 | 1.482896 |
| C12 | H36 | 1.094615 |
| C12 | H37 | 1.092715 |
| C13 | C14 | 1.333568 |
| C13 | C15 | 1.483199 |
| C14 | C16 | 1.483757 |
| C17 | C18 | 1.390275 |
| C17 | C19 | 1.382630 |
| C18 | C20 | 1.386814 |
| C18 | H38 | 1.081351 |
| C19 | C22 | 1.379954 |
| C20 | C24 | 1.397486 |
| C21 | H40 | 1.094563 |
| C21 | H39 | 1.094909 |
| C21 | C23 | 1.523857 |
| C21 | C25 | 1.524600 |
| C22 | C24 | 1.381390 |
| C22 | H43 | 1.082099 |
| C23 | H41 | 1.094666 |
| C23 | C26 | 1.514280 |
| C23 | H42 | 1.094388 |
| C25 | C27 | 1.520578 |
| C25 | H44 | 1.094491 |
| C25 | H45 | 1.094669 |
| C26 | H46 | 1.089660 |
| C26 | H47 | 1.091143 |
| C27 | H50 | 1.091754 |
| C27 | H48 | 1.091157 |
| C27 | H49 | 1.090871 |
| C28 | C29 | 1.516566 |
| C28 | H52 | 1.092879 |
| C28 | H51 | 1.094547 |
Solvation input
| CPCM Dielectric | -0.04011913Eh |
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 | -1805.21617839 | Eh |
| Nuclear Repulsion | 3099.92678870 | Eh |
| Electronic Energy | -4905.14296709 | Eh |
| One Electron Energy | -8637.90096104 | Eh |
| Two Electron Energy | 3732.75799395 | Eh |
| Potential Energy | -3604.16574992 | Eh |
| Kinetic Energy | 1798.94957152 | Eh |
| Virial Ratio | 2.00348348 | |
| Dispersion correction | -0.030290818 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.56476 | 30.52380 | -2.04096 |
| y | -38.74559 | 35.84256 | -2.90303 |
| z | -33.23923 | 32.80062 | -0.43861 |
| μ [Debye] | 9.08866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21617839 | Eh |
| Final Single Point Energy | -1805.24646921 | |
| CPCM Dielectric | -0.04011913 | Eh |
| Nuclear Repulsion | 3099.9267887 | Eh |
| Dispersion correction | -0.030290818 | Eh |
Report data
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