GENERAL INFO
| Title: | flumiclorac-pentyl_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364006 |
| 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 | 1.720608 |
| F2 | C19 | 1.334978 |
| O3 | C15 | 1.203018 |
| O4 | C16 | 1.202213 |
| O5 | C20 | 1.345249 |
| O5 | C28 | 1.406179 |
| O6 | C26 | 1.440256 |
| O6 | C29 | 1.316432 |
| O7 | C29 | 1.204656 |
| N8 | C16 | 1.392477 |
| N8 | C17 | 1.402924 |
| N8 | C15 | 1.392161 |
| C9 | C11 | 1.529334 |
| C9 | H31 | 1.090722 |
| C9 | H30 | 1.093869 |
| C9 | C10 | 1.528398 |
| C10 | H33 | 1.090461 |
| C10 | C12 | 1.530139 |
| C10 | H32 | 1.093746 |
| C11 | C13 | 1.483109 |
| C11 | H35 | 1.094934 |
| C11 | H34 | 1.092667 |
| C12 | H37 | 1.094881 |
| C12 | H36 | 1.092836 |
| C12 | C14 | 1.483078 |
| C13 | C15 | 1.482337 |
| C13 | C14 | 1.333897 |
| C14 | C16 | 1.484448 |
| C17 | C19 | 1.381539 |
| C17 | C18 | 1.388706 |
| C18 | C20 | 1.387376 |
| C18 | H38 | 1.082243 |
| C19 | C22 | 1.379004 |
| C20 | C24 | 1.398028 |
| C21 | C23 | 1.524916 |
| C21 | C25 | 1.524657 |
| C21 | H39 | 1.095345 |
| C21 | H40 | 1.094073 |
| C22 | C24 | 1.382311 |
| C22 | H43 | 1.082173 |
| C23 | H42 | 1.092899 |
| C23 | C26 | 1.517495 |
| C23 | H41 | 1.094576 |
| C25 | H44 | 1.093692 |
| C25 | C27 | 1.521170 |
| C25 | H45 | 1.094612 |
| C26 | H46 | 1.090214 |
| C26 | H47 | 1.090006 |
| C27 | H50 | 1.091128 |
| C27 | H48 | 1.092174 |
| C27 | H49 | 1.092093 |
| C28 | H51 | 1.093747 |
| C28 | C29 | 1.518248 |
| C28 | H52 | 1.092025 |
Solvation input
| CPCM Dielectric | -0.03567015Eh |
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 | -1805.21479994 | Eh |
| Nuclear Repulsion | 3081.25317818 | Eh |
| Electronic Energy | -4886.46797812 | Eh |
| One Electron Energy | -8600.50756590 | Eh |
| Two Electron Energy | 3714.03958778 | Eh |
| Potential Energy | -3604.17826350 | Eh |
| Kinetic Energy | 1798.96346356 | Eh |
| Virial Ratio | 2.00347497 | |
| Dispersion correction | -0.028925069 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.40698 | 24.89435 | -1.51263 |
| y | -39.15631 | 38.25400 | -0.90231 |
| z | -29.41186 | 28.71724 | -0.69462 |
| μ [Debye] | 4.81248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21479994 | Eh |
| Final Single Point Energy | -1805.24372501 | |
| CPCM Dielectric | -0.03567015 | Eh |
| Nuclear Repulsion | 3081.25317818 | Eh |
| Dispersion correction | -0.028925069 | Eh |
Report data
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