GENERAL INFO
| Title: | flumiclorac-pentyl_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363820 |
| 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 | 1.721834 |
| F2 | C19 | 1.335176 |
| O3 | C15 | 1.204811 |
| O4 | C16 | 1.204338 |
| O5 | C20 | 1.347845 |
| O5 | C28 | 1.407524 |
| O6 | C29 | 1.314807 |
| O6 | C26 | 1.442902 |
| O7 | C29 | 1.207430 |
| N8 | C16 | 1.392503 |
| N8 | C15 | 1.392241 |
| N8 | C17 | 1.403084 |
| C9 | C10 | 1.527975 |
| C9 | H31 | 1.090469 |
| C9 | H30 | 1.094308 |
| C9 | C11 | 1.528430 |
| C10 | H32 | 1.093527 |
| C10 | C12 | 1.529970 |
| C10 | H33 | 1.090369 |
| C11 | C13 | 1.482494 |
| C11 | H35 | 1.094696 |
| C11 | H34 | 1.092166 |
| C12 | C14 | 1.482620 |
| C12 | H36 | 1.092501 |
| C12 | H37 | 1.094715 |
| C13 | C15 | 1.480987 |
| C13 | C14 | 1.334042 |
| C14 | C16 | 1.482759 |
| C17 | C19 | 1.382326 |
| C17 | C18 | 1.388680 |
| C18 | C20 | 1.387701 |
| C18 | H38 | 1.081698 |
| C19 | C22 | 1.378684 |
| C20 | C24 | 1.397443 |
| C21 | H40 | 1.094121 |
| C21 | C23 | 1.524456 |
| C21 | H39 | 1.094931 |
| C21 | C25 | 1.525740 |
| C22 | H43 | 1.081816 |
| C22 | C24 | 1.381843 |
| C23 | C26 | 1.516201 |
| C23 | H41 | 1.092891 |
| C23 | H42 | 1.094180 |
| C25 | H45 | 1.092938 |
| C25 | H44 | 1.093975 |
| C25 | C27 | 1.522039 |
| C26 | H46 | 1.091070 |
| C26 | H47 | 1.088856 |
| C27 | H49 | 1.090869 |
| C27 | H48 | 1.091652 |
| C27 | H50 | 1.092289 |
| C28 | H51 | 1.094359 |
| C28 | C29 | 1.515678 |
| C28 | H52 | 1.091770 |
Solvation input
| CPCM Dielectric | -0.04358556Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20454507 | Eh |
| Nuclear Repulsion | 3133.27782578 | Eh |
| Electronic Energy | -4938.48237086 | Eh |
| One Electron Energy | -8704.24300297 | Eh |
| Two Electron Energy | 3765.76063211 | Eh |
| Potential Energy | -3604.15272657 | Eh |
| Kinetic Energy | 1798.94818149 | Eh |
| Virial Ratio | 2.00347779 | |
| Dispersion correction | -0.031804079 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.37231 | 31.60166 | -1.77065 |
| y | -39.18913 | 38.21219 | -0.97694 |
| z | -22.13701 | 21.33128 | -0.80573 |
| μ [Debye] | 5.53320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20454507 | Eh |
| Final Single Point Energy | -1805.23634915 | |
| CPCM Dielectric | -0.04358556 | Eh |
| Nuclear Repulsion | 3133.27782578 | Eh |
| Dispersion correction | -0.031804079 | Eh |
Report data
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