GENERAL INFO
| Title: | flumiclorac-pentyl_CONF309_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363945 |
| 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 | 1.721211 |
| F2 | C19 | 1.335052 |
| O3 | C15 | 1.201745 |
| O4 | C16 | 1.203153 |
| O5 | C28 | 1.402819 |
| O5 | C20 | 1.345123 |
| O6 | C29 | 1.320315 |
| O6 | C26 | 1.440166 |
| O7 | C29 | 1.201922 |
| N8 | C16 | 1.392480 |
| N8 | C15 | 1.392795 |
| N8 | C17 | 1.404603 |
| C9 | C11 | 1.530263 |
| C9 | H31 | 1.090238 |
| C9 | H30 | 1.092958 |
| C9 | C10 | 1.527451 |
| C10 | H32 | 1.092993 |
| C10 | C12 | 1.529026 |
| C10 | H33 | 1.090696 |
| C11 | H34 | 1.092440 |
| C11 | C13 | 1.483432 |
| C11 | H35 | 1.094726 |
| C12 | H36 | 1.092398 |
| C12 | H37 | 1.094792 |
| C12 | C14 | 1.482831 |
| C13 | C14 | 1.333375 |
| C13 | C15 | 1.485028 |
| C14 | C16 | 1.482518 |
| C17 | C19 | 1.382404 |
| C17 | C18 | 1.389614 |
| C18 | C20 | 1.387871 |
| C18 | H38 | 1.081924 |
| C19 | C22 | 1.378935 |
| C20 | C24 | 1.397981 |
| C21 | C25 | 1.523633 |
| C21 | C23 | 1.522894 |
| C21 | H40 | 1.094980 |
| C21 | H39 | 1.094819 |
| C22 | H43 | 1.081920 |
| C22 | C24 | 1.381678 |
| C23 | C26 | 1.515234 |
| C23 | H42 | 1.094044 |
| C23 | H41 | 1.092864 |
| C25 | H44 | 1.094436 |
| C25 | C27 | 1.519737 |
| C25 | H45 | 1.094401 |
| C26 | H47 | 1.089658 |
| C26 | H46 | 1.091586 |
| C27 | H50 | 1.091645 |
| C27 | H49 | 1.090661 |
| C27 | H48 | 1.091771 |
| C28 | H52 | 1.095262 |
| C28 | H51 | 1.092208 |
| C28 | C29 | 1.515838 |
Solvation input
| CPCM Dielectric | -0.03991310Eh |
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 | -1805.21768932 | Eh |
| Nuclear Repulsion | 3024.20324590 | Eh |
| Electronic Energy | -4829.42093522 | Eh |
| One Electron Energy | -8487.06086497 | Eh |
| Two Electron Energy | 3657.63992976 | Eh |
| Potential Energy | -3604.18175626 | Eh |
| Kinetic Energy | 1798.96406694 | Eh |
| Virial Ratio | 2.00347624 | |
| Dispersion correction | -0.027227041 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.64319 | 27.17678 | -1.46642 |
| y | -46.83394 | 45.70725 | -1.12669 |
| z | -39.45274 | 36.53132 | -2.92141 |
| μ [Debye] | 8.78833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21768932 | Eh |
| Final Single Point Energy | -1805.24491636 | |
| CPCM Dielectric | -0.0399131 | Eh |
| Nuclear Repulsion | 3024.2032459 | Eh |
| Dispersion correction | -0.027227041 | Eh |
Report data
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