GENERAL INFO
| Title: | flumiclorac-pentyl_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363963 |
| 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 | 1.721635 |
| F2 | C19 | 1.335418 |
| O3 | C15 | 1.202058 |
| O4 | C16 | 1.202606 |
| O5 | C20 | 1.345449 |
| O5 | C28 | 1.405658 |
| O6 | C29 | 1.315765 |
| O6 | C26 | 1.440587 |
| O7 | C29 | 1.204913 |
| N8 | C17 | 1.403246 |
| N8 | C16 | 1.392799 |
| N8 | C15 | 1.394195 |
| C9 | C11 | 1.530053 |
| C9 | H31 | 1.090890 |
| C9 | C10 | 1.528117 |
| C9 | H30 | 1.093764 |
| C10 | H32 | 1.093802 |
| C10 | C12 | 1.529993 |
| C10 | H33 | 1.090856 |
| C11 | H35 | 1.094953 |
| C11 | C13 | 1.483168 |
| C11 | H34 | 1.092530 |
| C12 | C14 | 1.482796 |
| C12 | H36 | 1.092690 |
| C12 | H37 | 1.094894 |
| C13 | C14 | 1.333486 |
| C13 | C15 | 1.482911 |
| C14 | C16 | 1.483351 |
| C17 | C18 | 1.390373 |
| C17 | C19 | 1.382472 |
| C18 | H38 | 1.081815 |
| C18 | C20 | 1.387891 |
| C19 | C22 | 1.379651 |
| C20 | C24 | 1.397632 |
| C21 | C23 | 1.526513 |
| C21 | C25 | 1.522485 |
| C21 | H39 | 1.093273 |
| C21 | H40 | 1.093221 |
| C22 | H43 | 1.082025 |
| C22 | C24 | 1.381766 |
| C23 | C26 | 1.515896 |
| C23 | H41 | 1.094616 |
| C23 | H42 | 1.093569 |
| C25 | H45 | 1.094571 |
| C25 | C27 | 1.521169 |
| C25 | H44 | 1.093632 |
| C26 | H47 | 1.088925 |
| C26 | H46 | 1.090855 |
| C27 | H48 | 1.092078 |
| C27 | H49 | 1.092348 |
| C27 | H50 | 1.091155 |
| C28 | C29 | 1.517712 |
| C28 | H52 | 1.092627 |
| C28 | H51 | 1.093224 |
Solvation input
| CPCM Dielectric | -0.03578872Eh |
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 | -1805.21539146 | Eh |
| Nuclear Repulsion | 3129.24804827 | Eh |
| Electronic Energy | -4934.46343973 | Eh |
| One Electron Energy | -8696.78632774 | Eh |
| Two Electron Energy | 3762.32288801 | Eh |
| Potential Energy | -3604.17139028 | Eh |
| Kinetic Energy | 1798.95599882 | Eh |
| Virial Ratio | 2.00347946 | |
| Dispersion correction | -0.031085928 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.35140 | 17.88407 | -1.46733 |
| y | -20.38403 | 19.50578 | -0.87826 |
| z | -21.65446 | 21.29445 | -0.36001 |
| μ [Debye] | 4.44196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21539146 | Eh |
| Final Single Point Energy | -1805.24647739 | |
| CPCM Dielectric | -0.03578872 | Eh |
| Nuclear Repulsion | 3129.24804827 | Eh |
| Dispersion correction | -0.031085928 | Eh |
Report data
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