GENERAL INFO
| Title: | flumiclorac-pentyl_CONF118_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363835 |
| 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 | 1.721465 |
| F2 | C19 | 1.335847 |
| O3 | C15 | 1.204143 |
| O4 | C16 | 1.205069 |
| O5 | C28 | 1.407191 |
| O5 | C20 | 1.347383 |
| O6 | C29 | 1.312045 |
| O6 | C26 | 1.441732 |
| O7 | C29 | 1.207713 |
| N8 | C15 | 1.393000 |
| N8 | C16 | 1.391448 |
| N8 | C17 | 1.404227 |
| C9 | C10 | 1.528146 |
| C9 | C11 | 1.529584 |
| C9 | H30 | 1.090429 |
| C9 | H31 | 1.093380 |
| C10 | C12 | 1.529860 |
| C10 | H32 | 1.090389 |
| C10 | H33 | 1.093527 |
| C11 | C13 | 1.482707 |
| C11 | H34 | 1.094552 |
| C11 | H35 | 1.092314 |
| C12 | H36 | 1.094424 |
| C12 | H37 | 1.092306 |
| C12 | C14 | 1.482890 |
| C13 | C15 | 1.481745 |
| C13 | C14 | 1.333899 |
| C14 | C16 | 1.483077 |
| C17 | C19 | 1.382483 |
| C17 | C18 | 1.389543 |
| C18 | H38 | 1.081932 |
| C18 | C20 | 1.386986 |
| C19 | C22 | 1.379310 |
| C20 | C24 | 1.397454 |
| C21 | C23 | 1.526092 |
| C21 | C25 | 1.525895 |
| C21 | H40 | 1.092559 |
| C21 | H39 | 1.094870 |
| C22 | H43 | 1.081837 |
| C22 | C24 | 1.381966 |
| C23 | H41 | 1.093225 |
| C23 | H42 | 1.093772 |
| C23 | C26 | 1.510815 |
| C25 | H44 | 1.094372 |
| C25 | H45 | 1.093021 |
| C25 | C27 | 1.521739 |
| C26 | H46 | 1.091481 |
| C26 | H47 | 1.092253 |
| C27 | H50 | 1.090835 |
| C27 | H49 | 1.091095 |
| C27 | H48 | 1.092060 |
| C28 | C29 | 1.515430 |
| C28 | H51 | 1.091654 |
| C28 | H52 | 1.094001 |
Solvation input
| CPCM Dielectric | -0.04447658Eh |
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 | -1805.20480037 | Eh |
| Nuclear Repulsion | 3107.55381107 | Eh |
| Electronic Energy | -4912.75861144 | Eh |
| One Electron Energy | -8653.31951933 | Eh |
| Two Electron Energy | 3740.56090789 | Eh |
| Potential Energy | -3604.14953516 | Eh |
| Kinetic Energy | 1798.94473479 | Eh |
| Virial Ratio | 2.00347985 | |
| Dispersion correction | -0.029956020 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.50021 | 18.85066 | -1.64955 |
| y | 11.67324 | -11.58713 | 0.08611 |
| z | 34.20639 | -33.21254 | 0.99384 |
| μ [Debye] | 4.89992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20480037 | Eh |
| Final Single Point Energy | -1805.23475639 | |
| CPCM Dielectric | -0.04447658 | Eh |
| Nuclear Repulsion | 3107.55381107 | Eh |
| Dispersion correction | -0.029956020 | Eh |
Report data
This HTML file
