GENERAL INFO
| Title: | flumiclorac-pentyl_CONF250_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363807 |
| 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 | 1.721022 |
| F2 | C19 | 1.335681 |
| O3 | C15 | 1.204593 |
| O4 | C16 | 1.204349 |
| O5 | C28 | 1.406984 |
| O5 | C20 | 1.348954 |
| O6 | C26 | 1.444218 |
| O6 | C29 | 1.318779 |
| O7 | C29 | 1.204907 |
| N8 | C16 | 1.392897 |
| N8 | C15 | 1.391518 |
| N8 | C17 | 1.403713 |
| C9 | C11 | 1.529467 |
| C9 | H31 | 1.093398 |
| C9 | C10 | 1.527872 |
| C9 | H30 | 1.090321 |
| C10 | C12 | 1.528841 |
| C10 | H32 | 1.090359 |
| C10 | H33 | 1.094247 |
| C11 | C13 | 1.482076 |
| C11 | H35 | 1.092260 |
| C11 | H34 | 1.094960 |
| C12 | H36 | 1.094515 |
| C12 | C14 | 1.482979 |
| C12 | H37 | 1.092456 |
| C13 | C14 | 1.333756 |
| C13 | C15 | 1.482692 |
| C14 | C16 | 1.481385 |
| C17 | C19 | 1.382384 |
| C17 | C18 | 1.388060 |
| C18 | C20 | 1.386966 |
| C18 | H38 | 1.081287 |
| C19 | C22 | 1.378963 |
| C20 | C24 | 1.396797 |
| C21 | H39 | 1.093180 |
| C21 | C23 | 1.526355 |
| C21 | H40 | 1.096090 |
| C21 | C25 | 1.526766 |
| C22 | H43 | 1.081802 |
| C22 | C24 | 1.382843 |
| C23 | H42 | 1.093829 |
| C23 | H41 | 1.093462 |
| C23 | C26 | 1.515135 |
| C25 | H44 | 1.092066 |
| C25 | H45 | 1.094407 |
| C25 | C27 | 1.521094 |
| C26 | H46 | 1.088998 |
| C26 | H47 | 1.089441 |
| C27 | H50 | 1.092231 |
| C27 | H49 | 1.091484 |
| C27 | H48 | 1.091076 |
| C28 | H51 | 1.091760 |
| C28 | H52 | 1.093909 |
| C28 | C29 | 1.515609 |
Solvation input
| CPCM Dielectric | -0.04934110Eh |
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 | -1805.20320956 | Eh |
| Nuclear Repulsion | 3131.70862718 | Eh |
| Electronic Energy | -4936.91183675 | Eh |
| One Electron Energy | -8701.51210603 | Eh |
| Two Electron Energy | 3764.60026928 | Eh |
| Potential Energy | -3604.15715479 | Eh |
| Kinetic Energy | 1798.95394523 | Eh |
| Virial Ratio | 2.00347383 | |
| Dispersion correction | -0.032493511 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.77579 | 33.93459 | -1.84119 |
| y | -47.20597 | 44.75139 | -2.45458 |
| z | -16.12728 | 13.98127 | -2.14601 |
| μ [Debye] | 9.51745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20320956 | Eh |
| Final Single Point Energy | -1805.23570308 | |
| CPCM Dielectric | -0.0493411 | Eh |
| Nuclear Repulsion | 3131.70862718 | Eh |
| Dispersion correction | -0.032493511 | Eh |
Report data
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