GENERAL INFO
| Title: | flumiclorac-pentyl_CONF574_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/288901 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721937 |
| F2 | C19 | 1.335874 |
| O3 | C15 | 1.202397 |
| O4 | C16 | 1.202121 |
| O5 | C28 | 1.403631 |
| O5 | C20 | 1.344061 |
| O6 | C26 | 1.441091 |
| O6 | C29 | 1.314103 |
| O7 | C29 | 1.205069 |
| N8 | C17 | 1.402934 |
| N8 | C15 | 1.393017 |
| N8 | C16 | 1.392624 |
| C9 | C11 | 1.530057 |
| C9 | C10 | 1.527880 |
| C9 | H31 | 1.094039 |
| C9 | H30 | 1.090994 |
| C10 | C12 | 1.529866 |
| C10 | H33 | 1.094007 |
| C10 | H32 | 1.091041 |
| C11 | C13 | 1.483048 |
| C11 | H34 | 1.094935 |
| C11 | H35 | 1.092705 |
| C12 | C14 | 1.483007 |
| C12 | H36 | 1.094973 |
| C12 | H37 | 1.092674 |
| C13 | C15 | 1.484183 |
| C13 | C14 | 1.333643 |
| C14 | C16 | 1.482441 |
| C17 | C18 | 1.389275 |
| C17 | C19 | 1.382640 |
| C18 | C20 | 1.387893 |
| C18 | H38 | 1.082001 |
| C19 | C22 | 1.378927 |
| C20 | C24 | 1.397944 |
| C21 | C23 | 1.523973 |
| C21 | C25 | 1.523753 |
| C21 | H40 | 1.094919 |
| C21 | H39 | 1.094778 |
| C22 | C24 | 1.382356 |
| C22 | H43 | 1.081935 |
| C23 | C26 | 1.513306 |
| C23 | H42 | 1.094583 |
| C23 | H41 | 1.094366 |
| C25 | C27 | 1.520972 |
| C25 | H44 | 1.094545 |
| C25 | H45 | 1.094318 |
| C26 | H46 | 1.090586 |
| C26 | H47 | 1.089893 |
| C27 | H48 | 1.092039 |
| C27 | H49 | 1.091944 |
| C27 | H50 | 1.091138 |
| C28 | C29 | 1.515761 |
| C28 | H52 | 1.094984 |
| C28 | H51 | 1.092104 |
Solvation input
| CPCM Dielectric | -0.03684877Eh |
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 | -1805.21644402 | Eh |
| Nuclear Repulsion | 2962.19076339 | Eh |
| Electronic Energy | -4767.40720741 | Eh |
| One Electron Energy | -8362.48002091 | Eh |
| Two Electron Energy | 3595.07281350 | Eh |
| Potential Energy | -3604.17359361 | Eh |
| Kinetic Energy | 1798.95714958 | Eh |
| Virial Ratio | 2.00347940 | |
| Dispersion correction | -0.025666150 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.45258 | -5.89762 | -1.44504 |
| y | -47.27101 | 46.14316 | -1.12785 |
| z | -4.96021 | 5.31370 | 0.35350 |
| μ [Debye] | 4.74517 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21644402 | Eh |
| CPCM Dielectric | -0.03684877 | Eh |
| Nuclear Repulsion | 2962.19076339 | Eh |
| Dispersion correction | -0.025666150 | Eh |
Report data
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