GENERAL INFO
| Title: | flumiclorac-pentyl_CONF937_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363849 |
| 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 | 1.722203 |
| F2 | C19 | 1.336017 |
| O3 | C15 | 1.202241 |
| O4 | C16 | 1.201982 |
| O5 | C20 | 1.344022 |
| O5 | C28 | 1.402531 |
| O6 | C29 | 1.317776 |
| O6 | C26 | 1.441329 |
| O7 | C29 | 1.202591 |
| N8 | C17 | 1.403142 |
| N8 | C15 | 1.392997 |
| N8 | C16 | 1.393989 |
| C9 | C11 | 1.529809 |
| C9 | H31 | 1.090858 |
| C9 | H30 | 1.093989 |
| C9 | C10 | 1.527709 |
| C10 | C12 | 1.529979 |
| C10 | H33 | 1.090936 |
| C10 | H32 | 1.094017 |
| C11 | C13 | 1.482874 |
| C11 | H34 | 1.093010 |
| C11 | H35 | 1.095054 |
| C12 | C14 | 1.483227 |
| C12 | H37 | 1.095145 |
| C12 | H36 | 1.092886 |
| C13 | C14 | 1.333612 |
| C13 | C15 | 1.483208 |
| C14 | C16 | 1.483071 |
| C17 | C18 | 1.389770 |
| C17 | C19 | 1.383229 |
| C18 | H38 | 1.081537 |
| C18 | C20 | 1.388044 |
| C19 | C22 | 1.379038 |
| C20 | C24 | 1.397825 |
| C21 | H40 | 1.095759 |
| C21 | C23 | 1.523162 |
| C21 | C25 | 1.523646 |
| C21 | H39 | 1.094459 |
| C22 | H43 | 1.082011 |
| C22 | C24 | 1.381809 |
| C23 | H41 | 1.093442 |
| C23 | H42 | 1.094771 |
| C23 | C26 | 1.513936 |
| C25 | H45 | 1.094643 |
| C25 | H44 | 1.094576 |
| C25 | C27 | 1.520386 |
| C26 | H47 | 1.091326 |
| C26 | H46 | 1.089856 |
| C27 | H50 | 1.092089 |
| C27 | H48 | 1.091290 |
| C27 | H49 | 1.092101 |
| C28 | C29 | 1.514304 |
| C28 | H51 | 1.092583 |
| C28 | H52 | 1.095371 |
Solvation input
| CPCM Dielectric | -0.03925189Eh |
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 | -1805.21792504 | Eh |
| Nuclear Repulsion | 2907.55471469 | Eh |
| Electronic Energy | -4712.77263973 | Eh |
| One Electron Energy | -8253.56455487 | Eh |
| Two Electron Energy | 3540.79191514 | Eh |
| Potential Energy | -3604.17177601 | Eh |
| Kinetic Energy | 1798.95385097 | Eh |
| Virial Ratio | 2.00348206 | |
| Dispersion correction | -0.024678189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.20999 | -4.92093 | -1.71094 |
| y | -54.36377 | 52.34996 | -2.01381 |
| z | -27.33028 | 25.35080 | -1.97948 |
| μ [Debye] | 8.39220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21792504 | Eh |
| Final Single Point Energy | -1805.24260323 | |
| CPCM Dielectric | -0.03925189 | Eh |
| Nuclear Repulsion | 2907.55471469 | Eh |
| Dispersion correction | -0.024678189 | Eh |
Report data
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