GENERAL INFO
| Title: | flumiclorac-pentyl_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/288828 |
| 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 | 1.721559 |
| F2 | C19 | 1.335414 |
| O3 | C15 | 1.202529 |
| O4 | C16 | 1.202074 |
| O5 | C28 | 1.405774 |
| O5 | C20 | 1.345778 |
| O6 | C26 | 1.440689 |
| O6 | C29 | 1.319082 |
| O7 | C29 | 1.202572 |
| N8 | C17 | 1.403146 |
| N8 | C16 | 1.393634 |
| N8 | C15 | 1.392518 |
| C9 | C11 | 1.529514 |
| C9 | C10 | 1.527600 |
| C9 | H30 | 1.093901 |
| C9 | H31 | 1.090722 |
| C10 | C12 | 1.529698 |
| C10 | H32 | 1.093232 |
| C10 | H33 | 1.090519 |
| C11 | C13 | 1.482627 |
| C11 | H35 | 1.094028 |
| C11 | H34 | 1.092047 |
| C12 | C14 | 1.482794 |
| C12 | H37 | 1.094827 |
| C12 | H36 | 1.092684 |
| C13 | C15 | 1.483592 |
| C13 | C14 | 1.333226 |
| C14 | C16 | 1.483007 |
| C17 | C18 | 1.388406 |
| C17 | C19 | 1.381532 |
| C18 | C20 | 1.387322 |
| C18 | H38 | 1.081151 |
| C19 | C22 | 1.379923 |
| C20 | C24 | 1.397225 |
| C21 | C23 | 1.523306 |
| C21 | C25 | 1.523218 |
| C21 | H40 | 1.094835 |
| C21 | H39 | 1.094632 |
| C22 | C24 | 1.382426 |
| C22 | H43 | 1.082027 |
| C23 | C26 | 1.517003 |
| C23 | H42 | 1.093804 |
| C23 | H41 | 1.093430 |
| C25 | C27 | 1.520381 |
| C25 | H44 | 1.094584 |
| C25 | H45 | 1.094520 |
| C26 | H46 | 1.091392 |
| C26 | H47 | 1.089416 |
| C27 | H50 | 1.091752 |
| C27 | H48 | 1.091652 |
| C27 | H49 | 1.091305 |
| C28 | C29 | 1.519684 |
| C28 | H52 | 1.093858 |
| C28 | H51 | 1.092108 |
Solvation input
| CPCM Dielectric | -0.03934410Eh |
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 | -1805.21547745 | Eh |
| Nuclear Repulsion | 3106.59261312 | Eh |
| Electronic Energy | -4911.80809057 | Eh |
| One Electron Energy | -8650.96462984 | Eh |
| Two Electron Energy | 3739.15653927 | Eh |
| Potential Energy | -3604.18716046 | Eh |
| Kinetic Energy | 1798.97168302 | Eh |
| Virial Ratio | 2.00347076 | |
| Dispersion correction | -0.030591878 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.07612 | 38.15878 | -1.91734 |
| y | -48.76141 | 46.78970 | -1.97171 |
| z | -15.48671 | 13.26756 | -2.21915 |
| μ [Debye] | 8.98246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21547745 | Eh |
| CPCM Dielectric | -0.0393441 | Eh |
| Nuclear Repulsion | 3106.59261312 | Eh |
| Dispersion correction | -0.030591878 | Eh |
Report data
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