GENERAL INFO
| Title: | flumiclorac-pentyl_CONF113_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363836 |
| 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 | 1.721440 |
| F2 | C19 | 1.335545 |
| O3 | C15 | 1.204703 |
| O4 | C16 | 1.204682 |
| O5 | C28 | 1.406178 |
| O5 | C20 | 1.348349 |
| O6 | C26 | 1.443592 |
| O6 | C29 | 1.317361 |
| O7 | C29 | 1.205131 |
| N8 | C16 | 1.391480 |
| N8 | C15 | 1.392238 |
| N8 | C17 | 1.404188 |
| C9 | C11 | 1.529042 |
| C9 | H30 | 1.090543 |
| C9 | H31 | 1.094133 |
| C9 | C10 | 1.528266 |
| C10 | H33 | 1.093875 |
| C10 | C12 | 1.530232 |
| C10 | H32 | 1.090844 |
| C11 | C13 | 1.482588 |
| C11 | H35 | 1.092619 |
| C11 | H34 | 1.094558 |
| C12 | H36 | 1.094696 |
| C12 | H37 | 1.092416 |
| C12 | C14 | 1.482493 |
| C13 | C14 | 1.333871 |
| C13 | C15 | 1.480540 |
| C14 | C16 | 1.483969 |
| C17 | C18 | 1.388659 |
| C17 | C19 | 1.382138 |
| C18 | C20 | 1.387804 |
| C18 | H38 | 1.081229 |
| C19 | C22 | 1.378922 |
| C20 | C24 | 1.397533 |
| C21 | H39 | 1.093584 |
| C21 | H40 | 1.093613 |
| C21 | C23 | 1.524178 |
| C21 | C25 | 1.525758 |
| C22 | C24 | 1.382368 |
| C22 | H43 | 1.081715 |
| C23 | C26 | 1.514781 |
| C23 | H41 | 1.093189 |
| C23 | H42 | 1.094447 |
| C25 | H44 | 1.094248 |
| C25 | C27 | 1.521489 |
| C25 | H45 | 1.093561 |
| C26 | H47 | 1.089499 |
| C26 | H46 | 1.090801 |
| C27 | H49 | 1.091203 |
| C27 | H50 | 1.091225 |
| C27 | H48 | 1.093196 |
| C28 | H52 | 1.094040 |
| C28 | H51 | 1.091896 |
| C28 | C29 | 1.516496 |
Solvation input
| CPCM Dielectric | -0.05012097Eh |
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 | -1805.20509549 | Eh |
| Nuclear Repulsion | 3134.87915438 | Eh |
| Electronic Energy | -4940.08424987 | Eh |
| One Electron Energy | -8707.90217344 | Eh |
| Two Electron Energy | 3767.81792356 | Eh |
| Potential Energy | -3604.14425032 | Eh |
| Kinetic Energy | 1798.93915484 | Eh |
| Virial Ratio | 2.00348313 | |
| Dispersion correction | -0.032829866 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.43762 | 28.90340 | -1.53423 |
| y | -34.77425 | 33.47808 | -1.29617 |
| z | -38.93522 | 35.87962 | -3.05560 |
| μ [Debye] | 9.29430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20509549 | Eh |
| Final Single Point Energy | -1805.23792535 | |
| CPCM Dielectric | -0.05012097 | Eh |
| Nuclear Repulsion | 3134.87915438 | Eh |
| Dispersion correction | -0.032829866 | Eh |
Report data
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