GENERAL INFO
| Title: | flumiclorac-pentyl_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363881 |
| 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 | 1.721675 |
| F2 | C19 | 1.335596 |
| O3 | C15 | 1.202153 |
| O4 | C16 | 1.202689 |
| O5 | C28 | 1.405009 |
| O5 | C20 | 1.344461 |
| O6 | C26 | 1.438830 |
| O6 | C29 | 1.313164 |
| O7 | C29 | 1.205001 |
| N8 | C16 | 1.392534 |
| N8 | C17 | 1.403107 |
| N8 | C15 | 1.393915 |
| C9 | H31 | 1.093766 |
| C9 | C10 | 1.528144 |
| C9 | H30 | 1.090889 |
| C9 | C11 | 1.530097 |
| C10 | H33 | 1.093841 |
| C10 | H32 | 1.090856 |
| C10 | C12 | 1.529516 |
| C11 | C13 | 1.482933 |
| C11 | H35 | 1.092699 |
| C11 | H34 | 1.094907 |
| C12 | H37 | 1.092655 |
| C12 | H36 | 1.094881 |
| C12 | C14 | 1.482910 |
| C13 | C15 | 1.483466 |
| C13 | C14 | 1.333626 |
| C14 | C16 | 1.482797 |
| C17 | C19 | 1.382005 |
| C17 | C18 | 1.390382 |
| C18 | H38 | 1.081971 |
| C18 | C20 | 1.388002 |
| C19 | C22 | 1.379385 |
| C20 | C24 | 1.398234 |
| C21 | C23 | 1.526518 |
| C21 | H40 | 1.094333 |
| C21 | C25 | 1.523822 |
| C21 | H39 | 1.094182 |
| C22 | C24 | 1.381384 |
| C22 | H43 | 1.081916 |
| C23 | H41 | 1.094011 |
| C23 | H42 | 1.093344 |
| C23 | C26 | 1.512411 |
| C25 | H45 | 1.094916 |
| C25 | C27 | 1.521967 |
| C25 | H44 | 1.094013 |
| C26 | H47 | 1.092416 |
| C26 | H46 | 1.091860 |
| C27 | H49 | 1.092116 |
| C27 | H50 | 1.091777 |
| C27 | H48 | 1.090189 |
| C28 | H51 | 1.092575 |
| C28 | C29 | 1.516203 |
| C28 | H52 | 1.093903 |
Solvation input
| CPCM Dielectric | -0.03607003Eh |
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 | -1805.21664329 | Eh |
| Nuclear Repulsion | 3119.23035354 | Eh |
| Electronic Energy | -4924.44699683 | Eh |
| One Electron Energy | -8676.72481756 | Eh |
| Two Electron Energy | 3752.27782073 | Eh |
| Potential Energy | -3604.17315091 | Eh |
| Kinetic Energy | 1798.95650762 | Eh |
| Virial Ratio | 2.00347987 | |
| Dispersion correction | -0.031014509 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.58601 | 14.22772 | -1.35829 |
| y | -3.79787 | 3.40520 | -0.39268 |
| z | 31.59358 | -30.60839 | 0.98519 |
| μ [Debye] | 4.38027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21664329 | Eh |
| Final Single Point Energy | -1805.2476578 | |
| CPCM Dielectric | -0.03607003 | Eh |
| Nuclear Repulsion | 3119.23035354 | Eh |
| Dispersion correction | -0.031014509 | Eh |
Report data
This HTML file
