GENERAL INFO
| Title: | flumiclorac-pentyl_CONF249_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363964 |
| 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 | 1.720816 |
| F2 | C19 | 1.335853 |
| O3 | C15 | 1.202712 |
| O4 | C16 | 1.202195 |
| O5 | C28 | 1.404098 |
| O5 | C20 | 1.345885 |
| O6 | C26 | 1.441831 |
| O6 | C29 | 1.320515 |
| O7 | C29 | 1.202082 |
| N8 | C16 | 1.393445 |
| N8 | C15 | 1.392357 |
| N8 | C17 | 1.403325 |
| C9 | C11 | 1.529620 |
| C9 | H31 | 1.093746 |
| C9 | C10 | 1.528664 |
| C9 | H30 | 1.090745 |
| C10 | C12 | 1.529035 |
| C10 | H32 | 1.090869 |
| C10 | H33 | 1.094416 |
| C11 | C13 | 1.482830 |
| C11 | H35 | 1.092735 |
| C11 | H34 | 1.095404 |
| C12 | H36 | 1.094854 |
| C12 | C14 | 1.483312 |
| C12 | H37 | 1.092719 |
| C13 | C14 | 1.333579 |
| C13 | C15 | 1.483900 |
| C14 | C16 | 1.482983 |
| C17 | C19 | 1.382393 |
| C17 | C18 | 1.387999 |
| C18 | C20 | 1.386944 |
| C18 | H38 | 1.081001 |
| C19 | C22 | 1.379149 |
| C20 | C24 | 1.397044 |
| C21 | H39 | 1.093168 |
| C21 | C23 | 1.526392 |
| C21 | H40 | 1.095856 |
| C21 | C25 | 1.526905 |
| C22 | H43 | 1.081984 |
| C22 | C24 | 1.382975 |
| C23 | C26 | 1.515866 |
| C23 | H41 | 1.093919 |
| C23 | H42 | 1.093924 |
| C25 | H44 | 1.092431 |
| C25 | H45 | 1.094774 |
| C25 | C27 | 1.521625 |
| C26 | H46 | 1.089586 |
| C26 | H47 | 1.090239 |
| C27 | H49 | 1.092240 |
| C27 | H48 | 1.091668 |
| C27 | H50 | 1.091360 |
| C28 | H51 | 1.092329 |
| C28 | H52 | 1.094502 |
| C28 | C29 | 1.517314 |
Solvation input
| CPCM Dielectric | -0.04003047Eh |
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 | -1805.21332298 | Eh |
| Nuclear Repulsion | 3125.82619932 | Eh |
| Electronic Energy | -4931.03952230 | Eh |
| One Electron Energy | -8689.70404972 | Eh |
| Two Electron Energy | 3758.66452742 | Eh |
| Potential Energy | -3604.16997158 | Eh |
| Kinetic Energy | 1798.95664860 | Eh |
| Virial Ratio | 2.00347795 | |
| Dispersion correction | -0.032114588 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.64806 | 33.90409 | -1.74397 |
| y | -47.26416 | 44.93630 | -2.32786 |
| z | -15.85608 | 13.86341 | -1.99267 |
| μ [Debye] | 8.96183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21332298 | Eh |
| Final Single Point Energy | -1805.24543757 | |
| CPCM Dielectric | -0.04003047 | Eh |
| Nuclear Repulsion | 3125.82619932 | Eh |
| Dispersion correction | -0.032114588 | Eh |
Report data
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