GENERAL INFO
| Title: | flumiclorac-pentyl_CONF99_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363761 |
| 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 | 1.721153 |
| F2 | C19 | 1.335816 |
| O3 | C15 | 1.204262 |
| O4 | C16 | 1.204411 |
| O5 | C20 | 1.348652 |
| O5 | C28 | 1.406563 |
| O6 | C29 | 1.316379 |
| O6 | C26 | 1.442886 |
| O7 | C29 | 1.205274 |
| N8 | C15 | 1.393578 |
| N8 | C16 | 1.392703 |
| N8 | C17 | 1.403291 |
| C9 | C10 | 1.527809 |
| C9 | H31 | 1.090407 |
| C9 | H30 | 1.094010 |
| C9 | C11 | 1.529443 |
| C10 | H32 | 1.093384 |
| C10 | C12 | 1.529349 |
| C10 | H33 | 1.090451 |
| C11 | C13 | 1.482512 |
| C11 | H35 | 1.094107 |
| C11 | H34 | 1.092208 |
| C12 | C14 | 1.482048 |
| C12 | H36 | 1.092103 |
| C12 | H37 | 1.095191 |
| C13 | C14 | 1.333667 |
| C13 | C15 | 1.481015 |
| C14 | C16 | 1.481361 |
| C17 | C18 | 1.389958 |
| C17 | C19 | 1.382714 |
| C18 | C20 | 1.387576 |
| C18 | H38 | 1.081691 |
| C19 | C22 | 1.379382 |
| C20 | C24 | 1.397338 |
| C21 | H40 | 1.094227 |
| C21 | H39 | 1.095289 |
| C21 | C23 | 1.524452 |
| C21 | C25 | 1.525700 |
| C22 | H43 | 1.081643 |
| C22 | C24 | 1.382234 |
| C23 | H42 | 1.092412 |
| C23 | H41 | 1.093413 |
| C23 | C26 | 1.515812 |
| C25 | C27 | 1.521242 |
| C25 | H44 | 1.094900 |
| C25 | H45 | 1.093574 |
| C26 | H47 | 1.089019 |
| C26 | H46 | 1.091103 |
| C27 | H49 | 1.090937 |
| C27 | H50 | 1.091028 |
| C27 | H48 | 1.091644 |
| C28 | H51 | 1.092116 |
| C28 | H52 | 1.093826 |
| C28 | C29 | 1.515265 |
Solvation input
| CPCM Dielectric | -0.04917590Eh |
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 | -1805.20517792 | Eh |
| Nuclear Repulsion | 3119.49834781 | Eh |
| Electronic Energy | -4924.70352573 | Eh |
| One Electron Energy | -8676.89401497 | Eh |
| Two Electron Energy | 3752.19048924 | Eh |
| Potential Energy | -3604.15518766 | Eh |
| Kinetic Energy | 1798.95000974 | Eh |
| Virial Ratio | 2.00347712 | |
| Dispersion correction | -0.031797711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.97192 | 34.06647 | -1.90545 |
| y | -47.60031 | 45.38453 | -2.21579 |
| z | -18.04257 | 15.74303 | -2.29955 |
| μ [Debye] | 9.45206 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20517792 | Eh |
| Final Single Point Energy | -1805.23697563 | |
| CPCM Dielectric | -0.0491759 | Eh |
| Nuclear Repulsion | 3119.49834781 | Eh |
| Dispersion correction | -0.031797711 | Eh |
Report data
This HTML file
