GENERAL INFO
| Title: | flumiclorac-pentyl_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363822 |
| 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 | 1.721287 |
| F2 | C19 | 1.335524 |
| O3 | C15 | 1.204176 |
| O4 | C16 | 1.204481 |
| O5 | C28 | 1.406543 |
| O5 | C20 | 1.347613 |
| O6 | C26 | 1.443714 |
| O6 | C29 | 1.314785 |
| O7 | C29 | 1.207379 |
| N8 | C16 | 1.393363 |
| N8 | C15 | 1.394219 |
| N8 | C17 | 1.402923 |
| C9 | C10 | 1.527703 |
| C9 | H31 | 1.090322 |
| C9 | H30 | 1.093620 |
| C9 | C11 | 1.530163 |
| C10 | C12 | 1.529100 |
| C10 | H33 | 1.090221 |
| C10 | H32 | 1.093395 |
| C11 | C13 | 1.482467 |
| C11 | H35 | 1.094277 |
| C11 | H34 | 1.092577 |
| C12 | H36 | 1.092479 |
| C12 | C14 | 1.481967 |
| C12 | H37 | 1.094866 |
| C13 | C15 | 1.482094 |
| C13 | C14 | 1.333492 |
| C14 | C16 | 1.481252 |
| C17 | C19 | 1.382203 |
| C17 | C18 | 1.389937 |
| C18 | C20 | 1.386379 |
| C18 | H38 | 1.081333 |
| C19 | C22 | 1.379546 |
| C20 | C24 | 1.397838 |
| C21 | C25 | 1.522902 |
| C21 | C23 | 1.524464 |
| C21 | H39 | 1.093302 |
| C21 | H40 | 1.093454 |
| C22 | H43 | 1.081830 |
| C22 | C24 | 1.381745 |
| C23 | C26 | 1.514500 |
| C23 | H42 | 1.093168 |
| C23 | H41 | 1.093967 |
| C25 | H44 | 1.092908 |
| C25 | C27 | 1.522130 |
| C25 | H45 | 1.093973 |
| C26 | H46 | 1.089908 |
| C26 | H47 | 1.088682 |
| C27 | H50 | 1.092183 |
| C27 | H48 | 1.092211 |
| C27 | H49 | 1.090733 |
| C28 | H51 | 1.092097 |
| C28 | H52 | 1.093335 |
| C28 | C29 | 1.516112 |
Solvation input
| CPCM Dielectric | -0.04397207Eh |
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 | -1805.20423429 | Eh |
| Nuclear Repulsion | 3155.00752452 | Eh |
| Electronic Energy | -4960.21175881 | Eh |
| One Electron Energy | -8747.94314446 | Eh |
| Two Electron Energy | 3787.73138565 | Eh |
| Potential Energy | -3604.15504762 | Eh |
| Kinetic Energy | 1798.95081333 | Eh |
| Virial Ratio | 2.00347615 | |
| Dispersion correction | -0.032896519 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.24934 | 30.61860 | -1.63074 |
| y | -39.92641 | 38.79313 | -1.13328 |
| z | -0.16965 | 0.26099 | 0.09133 |
| μ [Debye] | 5.05299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20423429 | Eh |
| Final Single Point Energy | -1805.23713081 | |
| CPCM Dielectric | -0.04397207 | Eh |
| Nuclear Repulsion | 3155.00752452 | Eh |
| Dispersion correction | -0.032896519 | Eh |
Report data
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