GENERAL INFO
| Title: | flumiclorac-pentyl_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363794 |
| 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 | 1.721533 |
| F2 | C19 | 1.335392 |
| O3 | C15 | 1.204460 |
| O4 | C16 | 1.204185 |
| O5 | C28 | 1.407388 |
| O5 | C20 | 1.348097 |
| O6 | C29 | 1.316094 |
| O6 | C26 | 1.443070 |
| O7 | C29 | 1.207149 |
| N8 | C16 | 1.393470 |
| N8 | C15 | 1.394056 |
| N8 | C17 | 1.403770 |
| C9 | C10 | 1.527918 |
| C9 | H31 | 1.090415 |
| C9 | H30 | 1.093963 |
| C9 | C11 | 1.529165 |
| C10 | H32 | 1.093486 |
| C10 | C12 | 1.529421 |
| C10 | H33 | 1.090407 |
| C11 | C13 | 1.482583 |
| C11 | H35 | 1.094579 |
| C11 | H34 | 1.092620 |
| C12 | H37 | 1.094638 |
| C12 | C14 | 1.482633 |
| C12 | H36 | 1.092187 |
| C13 | C15 | 1.481044 |
| C13 | C14 | 1.334016 |
| C14 | C16 | 1.482553 |
| C17 | C18 | 1.389561 |
| C17 | C19 | 1.382350 |
| C18 | C20 | 1.386912 |
| C18 | H38 | 1.081068 |
| C19 | C22 | 1.379248 |
| C20 | C24 | 1.397514 |
| C21 | H40 | 1.094759 |
| C21 | C23 | 1.523589 |
| C21 | H39 | 1.094668 |
| C21 | C25 | 1.523679 |
| C22 | H43 | 1.081745 |
| C22 | C24 | 1.381639 |
| C23 | C26 | 1.516375 |
| C23 | H41 | 1.094080 |
| C23 | H42 | 1.093757 |
| C25 | H45 | 1.093264 |
| C25 | C27 | 1.520042 |
| C25 | H44 | 1.094921 |
| C26 | H46 | 1.090775 |
| C26 | H47 | 1.088781 |
| C27 | H50 | 1.091544 |
| C27 | H49 | 1.091119 |
| C27 | H48 | 1.091520 |
| C28 | H51 | 1.094615 |
| C28 | C29 | 1.515417 |
| C28 | H52 | 1.091672 |
Solvation input
| CPCM Dielectric | -0.04370309Eh |
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 | -1805.20458485 | Eh |
| Nuclear Repulsion | 3122.51639120 | Eh |
| Electronic Energy | -4927.72097605 | Eh |
| One Electron Energy | -8682.50641882 | Eh |
| Two Electron Energy | 3754.78544277 | Eh |
| Potential Energy | -3604.14666747 | Eh |
| Kinetic Energy | 1798.94208263 | Eh |
| Virial Ratio | 2.00348121 | |
| Dispersion correction | -0.031236326 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.41372 | 32.63589 | -1.77783 |
| y | -40.55010 | 39.43455 | -1.11555 |
| z | -26.31949 | 25.44710 | -0.87239 |
| μ [Debye] | 5.77733 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20458485 | Eh |
| Final Single Point Energy | -1805.23582117 | |
| CPCM Dielectric | -0.04370309 | Eh |
| Nuclear Repulsion | 3122.5163912 | Eh |
| Dispersion correction | -0.031236326 | Eh |
Report data
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