GENERAL INFO
| Title: | flumiclorac-pentyl_CONF175_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364001 |
| 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 | 1.721280 |
| F2 | C19 | 1.335488 |
| O3 | C15 | 1.202531 |
| O4 | C16 | 1.201846 |
| O5 | C20 | 1.345145 |
| O5 | C28 | 1.404195 |
| O6 | C29 | 1.318625 |
| O6 | C26 | 1.440923 |
| O7 | C29 | 1.202644 |
| N8 | C16 | 1.395381 |
| N8 | C15 | 1.395767 |
| N8 | C17 | 1.402324 |
| C9 | C11 | 1.529524 |
| C9 | H30 | 1.094286 |
| C9 | H31 | 1.090873 |
| C9 | C10 | 1.528147 |
| C10 | H32 | 1.093963 |
| C10 | C12 | 1.529487 |
| C10 | H33 | 1.090830 |
| C11 | C13 | 1.483059 |
| C11 | H35 | 1.095129 |
| C11 | H34 | 1.092978 |
| C12 | C14 | 1.482692 |
| C12 | H36 | 1.092771 |
| C12 | H37 | 1.095230 |
| C13 | C15 | 1.481780 |
| C13 | C14 | 1.333380 |
| C14 | C16 | 1.483781 |
| C17 | C18 | 1.390284 |
| C17 | C19 | 1.382839 |
| C18 | C20 | 1.386516 |
| C18 | H38 | 1.080970 |
| C19 | C22 | 1.379958 |
| C20 | C24 | 1.397343 |
| C21 | H40 | 1.094791 |
| C21 | H39 | 1.094753 |
| C21 | C23 | 1.524370 |
| C21 | C25 | 1.525921 |
| C22 | H43 | 1.082010 |
| C22 | C24 | 1.381958 |
| C23 | H42 | 1.091397 |
| C23 | H41 | 1.095306 |
| C23 | C26 | 1.516796 |
| C25 | C27 | 1.522539 |
| C25 | H45 | 1.094480 |
| C25 | H44 | 1.094076 |
| C26 | H47 | 1.089742 |
| C26 | H46 | 1.092034 |
| C27 | H49 | 1.091520 |
| C27 | H48 | 1.090818 |
| C27 | H50 | 1.091219 |
| C28 | H51 | 1.093071 |
| C28 | H52 | 1.093922 |
| C28 | C29 | 1.516631 |
Solvation input
| CPCM Dielectric | -0.03972205Eh |
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 | -1805.21446513 | Eh |
| Nuclear Repulsion | 3128.89544469 | Eh |
| Electronic Energy | -4934.10990982 | Eh |
| One Electron Energy | -8695.64160919 | Eh |
| Two Electron Energy | 3761.53169937 | Eh |
| Potential Energy | -3604.16110970 | Eh |
| Kinetic Energy | 1798.94664457 | Eh |
| Virial Ratio | 2.00348416 | |
| Dispersion correction | -0.032362814 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.15492 | 33.24431 | -1.91061 |
| y | -46.57657 | 44.29099 | -2.28558 |
| z | -10.59726 | 8.60770 | -1.98956 |
| μ [Debye] | 9.10540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21446513 | Eh |
| Final Single Point Energy | -1805.24682795 | |
| CPCM Dielectric | -0.03972205 | Eh |
| Nuclear Repulsion | 3128.89544469 | Eh |
| Dispersion correction | -0.032362814 | Eh |
Report data
This HTML file
