GENERAL INFO
| Title: | flumiclorac-pentyl_CONF219_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363808 |
| 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 | 1.720888 |
| F2 | C19 | 1.335066 |
| O3 | C15 | 1.204306 |
| O4 | C16 | 1.204323 |
| O5 | C20 | 1.348794 |
| O5 | C28 | 1.406488 |
| O6 | C29 | 1.318420 |
| O6 | C26 | 1.443514 |
| O7 | C29 | 1.204796 |
| N8 | C15 | 1.392949 |
| N8 | C16 | 1.392671 |
| N8 | C17 | 1.404448 |
| C9 | H31 | 1.094283 |
| C9 | C11 | 1.529242 |
| C9 | H30 | 1.090431 |
| C9 | C10 | 1.527370 |
| C10 | H33 | 1.093404 |
| C10 | C12 | 1.529737 |
| C10 | H32 | 1.090415 |
| C11 | H35 | 1.092488 |
| C11 | H34 | 1.094524 |
| C11 | C13 | 1.483064 |
| C12 | H36 | 1.095041 |
| C12 | H37 | 1.092359 |
| C12 | C14 | 1.482402 |
| C13 | C15 | 1.482384 |
| C13 | C14 | 1.333657 |
| C14 | C16 | 1.481914 |
| C17 | C19 | 1.382849 |
| C17 | C18 | 1.388615 |
| C18 | C20 | 1.386899 |
| C18 | H38 | 1.081124 |
| C19 | C22 | 1.379225 |
| C20 | C24 | 1.396656 |
| C21 | H40 | 1.093058 |
| C21 | C23 | 1.526578 |
| C21 | H39 | 1.096295 |
| C21 | C25 | 1.526845 |
| C22 | C24 | 1.382039 |
| C22 | H43 | 1.081920 |
| C23 | C26 | 1.514353 |
| C23 | H41 | 1.093723 |
| C23 | H42 | 1.093415 |
| C25 | H44 | 1.094177 |
| C25 | C27 | 1.521347 |
| C25 | H45 | 1.091586 |
| C26 | H47 | 1.089085 |
| C26 | H46 | 1.089578 |
| C27 | H48 | 1.092058 |
| C27 | H50 | 1.090921 |
| C27 | H49 | 1.091533 |
| C28 | C29 | 1.515218 |
| C28 | H52 | 1.091863 |
| C28 | H51 | 1.094073 |
Solvation input
| CPCM Dielectric | -0.04931952Eh |
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 | -1805.20324526 | Eh |
| Nuclear Repulsion | 3129.33961606 | Eh |
| Electronic Energy | -4934.54286132 | Eh |
| One Electron Energy | -8696.63241452 | Eh |
| Two Electron Energy | 3762.08955320 | Eh |
| Potential Energy | -3604.15741910 | Eh |
| Kinetic Energy | 1798.95417384 | Eh |
| Virial Ratio | 2.00347372 | |
| Dispersion correction | -0.032429141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.29348 | 31.25629 | -2.03719 |
| y | -40.03552 | 36.99042 | -3.04509 |
| z | -34.86250 | 33.83660 | -1.02590 |
| μ [Debye] | 9.67061 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20324526 | Eh |
| Final Single Point Energy | -1805.2356744 | |
| CPCM Dielectric | -0.04931952 | Eh |
| Nuclear Repulsion | 3129.33961606 | Eh |
| Dispersion correction | -0.032429141 | Eh |
Report data
This HTML file
