GENERAL INFO
| Title: | flumiclorac-pentyl_CONF319_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363796 |
| 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 | 1.721067 |
| F2 | C19 | 1.334544 |
| O3 | C15 | 1.204164 |
| O4 | C16 | 1.204701 |
| O5 | C20 | 1.348476 |
| O5 | C28 | 1.407879 |
| O6 | C26 | 1.442910 |
| O6 | C29 | 1.314256 |
| O7 | C29 | 1.206006 |
| N8 | C15 | 1.391933 |
| N8 | C16 | 1.393517 |
| N8 | C17 | 1.403755 |
| C9 | C11 | 1.529689 |
| C9 | H30 | 1.093248 |
| C9 | H31 | 1.090215 |
| C9 | C10 | 1.527662 |
| C10 | C12 | 1.529195 |
| C10 | H32 | 1.093754 |
| C10 | H33 | 1.090289 |
| C11 | H34 | 1.092377 |
| C11 | C13 | 1.482616 |
| C11 | H35 | 1.094382 |
| C12 | H36 | 1.092748 |
| C12 | C14 | 1.482582 |
| C12 | H37 | 1.094203 |
| C13 | C14 | 1.333944 |
| C13 | C15 | 1.482778 |
| C14 | C16 | 1.481300 |
| C17 | C18 | 1.388690 |
| C17 | C19 | 1.382008 |
| C18 | C20 | 1.387074 |
| C18 | H38 | 1.081782 |
| C19 | C22 | 1.379627 |
| C20 | C24 | 1.396973 |
| C21 | H39 | 1.095450 |
| C21 | H40 | 1.094081 |
| C21 | C23 | 1.523878 |
| C21 | C25 | 1.523178 |
| C22 | H43 | 1.081919 |
| C22 | C24 | 1.382027 |
| C23 | H42 | 1.093804 |
| C23 | H41 | 1.093550 |
| C23 | C26 | 1.510154 |
| C25 | H44 | 1.093619 |
| C25 | C27 | 1.519546 |
| C25 | H45 | 1.093685 |
| C26 | H47 | 1.091857 |
| C26 | H46 | 1.091311 |
| C27 | H48 | 1.091264 |
| C27 | H49 | 1.091045 |
| C27 | H50 | 1.090631 |
| C28 | H52 | 1.091867 |
| C28 | H51 | 1.092985 |
| C28 | C29 | 1.517565 |
Solvation input
| CPCM Dielectric | -0.04968911Eh |
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 | -1805.20601623 | Eh |
| Nuclear Repulsion | 3074.23438486 | Eh |
| Electronic Energy | -4879.44040109 | Eh |
| One Electron Energy | -8586.73315251 | Eh |
| Two Electron Energy | 3707.29275142 | Eh |
| Potential Energy | -3604.17154988 | Eh |
| Kinetic Energy | 1798.96553365 | Eh |
| Virial Ratio | 2.00346893 | |
| Dispersion correction | -0.029240266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.77053 | 29.75522 | -2.01531 |
| y | -47.94418 | 44.93167 | -3.01251 |
| z | -36.05785 | 34.70933 | -1.34852 |
| μ [Debye] | 9.82962 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20601623 | Eh |
| Final Single Point Energy | -1805.23525649 | |
| CPCM Dielectric | -0.04968911 | Eh |
| Nuclear Repulsion | 3074.23438486 | Eh |
| Dispersion correction | -0.029240266 | Eh |
Report data
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