GENERAL INFO
| Title: | flumiclorac-pentyl_CONF203_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363984 |
| 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 | 1.721047 |
| F2 | C19 | 1.335930 |
| O3 | C15 | 1.202694 |
| O4 | C16 | 1.202141 |
| O5 | C28 | 1.402024 |
| O5 | C20 | 1.344788 |
| O6 | C26 | 1.440622 |
| O6 | C29 | 1.319278 |
| O7 | C29 | 1.202490 |
| N8 | C16 | 1.393712 |
| N8 | C15 | 1.393166 |
| N8 | C17 | 1.402858 |
| C9 | C10 | 1.528226 |
| C9 | H31 | 1.090831 |
| C9 | H30 | 1.094203 |
| C9 | C11 | 1.530480 |
| C10 | H32 | 1.093763 |
| C10 | H33 | 1.090803 |
| C10 | C12 | 1.529555 |
| C11 | C13 | 1.483054 |
| C11 | H35 | 1.094780 |
| C11 | H34 | 1.093042 |
| C12 | H37 | 1.094940 |
| C12 | H36 | 1.092897 |
| C12 | C14 | 1.482896 |
| C13 | C15 | 1.483809 |
| C13 | C14 | 1.333357 |
| C14 | C16 | 1.482722 |
| C17 | C19 | 1.382642 |
| C17 | C18 | 1.389649 |
| C18 | C20 | 1.388050 |
| C18 | H38 | 1.081635 |
| C19 | C22 | 1.378747 |
| C20 | C24 | 1.397850 |
| C21 | C25 | 1.526071 |
| C21 | C23 | 1.524809 |
| C21 | H40 | 1.094664 |
| C21 | H39 | 1.094337 |
| C22 | H43 | 1.082014 |
| C22 | C24 | 1.381897 |
| C23 | H42 | 1.093236 |
| C23 | H41 | 1.094390 |
| C23 | C26 | 1.515508 |
| C25 | C27 | 1.522641 |
| C25 | H44 | 1.093102 |
| C25 | H45 | 1.094660 |
| C26 | H47 | 1.090204 |
| C26 | H46 | 1.090949 |
| C27 | H49 | 1.091335 |
| C27 | H50 | 1.091576 |
| C27 | H48 | 1.092316 |
| C28 | H51 | 1.092323 |
| C28 | H52 | 1.094969 |
| C28 | C29 | 1.514830 |
Solvation input
| CPCM Dielectric | -0.03961691Eh |
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 | -1805.21657983 | Eh |
| Nuclear Repulsion | 3082.87958298 | Eh |
| Electronic Energy | -4888.09616281 | Eh |
| One Electron Energy | -8603.99082920 | Eh |
| Two Electron Energy | 3715.89466639 | Eh |
| Potential Energy | -3604.17092153 | Eh |
| Kinetic Energy | 1798.95434171 | Eh |
| Virial Ratio | 2.00348104 | |
| Dispersion correction | -0.030214619 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.14567 | 29.53357 | -1.61210 |
| y | -46.62064 | 44.44037 | -2.18027 |
| z | -22.23012 | 20.08065 | -2.14947 |
| μ [Debye] | 8.79500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21657983 | Eh |
| Final Single Point Energy | -1805.24679444 | |
| CPCM Dielectric | -0.03961691 | Eh |
| Nuclear Repulsion | 3082.87958298 | Eh |
| Dispersion correction | -0.030214619 | Eh |
Report data
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