GENERAL INFO
| Title: | flumiclorac-pentyl_CONF365_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363793 |
| 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 | 1.720494 |
| F2 | C19 | 1.335235 |
| O3 | C15 | 1.204668 |
| O4 | C16 | 1.203900 |
| O5 | C28 | 1.407702 |
| O5 | C20 | 1.349195 |
| O6 | C29 | 1.315901 |
| O6 | C26 | 1.442135 |
| O7 | C29 | 1.205308 |
| N8 | C15 | 1.393577 |
| N8 | C16 | 1.391708 |
| N8 | C17 | 1.402826 |
| C9 | H31 | 1.093452 |
| C9 | H30 | 1.090324 |
| C9 | C11 | 1.528831 |
| C9 | C10 | 1.528700 |
| C10 | H32 | 1.090509 |
| C10 | H33 | 1.093682 |
| C10 | C12 | 1.530120 |
| C11 | H34 | 1.095380 |
| C11 | C13 | 1.482030 |
| C11 | H35 | 1.092248 |
| C12 | H36 | 1.094609 |
| C12 | H37 | 1.092323 |
| C12 | C14 | 1.482678 |
| C13 | C15 | 1.480302 |
| C13 | C14 | 1.333732 |
| C14 | C16 | 1.483980 |
| C17 | C19 | 1.381598 |
| C17 | C18 | 1.388502 |
| C18 | C20 | 1.386464 |
| C18 | H38 | 1.081756 |
| C19 | C22 | 1.379902 |
| C20 | C24 | 1.396748 |
| C21 | H40 | 1.094048 |
| C21 | C23 | 1.524960 |
| C21 | H39 | 1.095353 |
| C21 | C25 | 1.522354 |
| C22 | C24 | 1.382663 |
| C22 | H43 | 1.081918 |
| C23 | H42 | 1.093884 |
| C23 | H41 | 1.093703 |
| C23 | C26 | 1.511143 |
| C25 | H45 | 1.094287 |
| C25 | H44 | 1.093912 |
| C25 | C27 | 1.521294 |
| C26 | H46 | 1.091378 |
| C26 | H47 | 1.091693 |
| C27 | H50 | 1.092474 |
| C27 | H48 | 1.090773 |
| C27 | H49 | 1.091737 |
| C28 | H51 | 1.093451 |
| C28 | C29 | 1.518158 |
| C28 | H52 | 1.091995 |
Solvation input
| CPCM Dielectric | -0.04957034Eh |
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 | -1805.20577625 | Eh |
| Nuclear Repulsion | 3079.42318607 | Eh |
| Electronic Energy | -4884.62896231 | Eh |
| One Electron Energy | -8597.12396109 | Eh |
| Two Electron Energy | 3712.49499878 | Eh |
| Potential Energy | -3604.15985249 | Eh |
| Kinetic Energy | 1798.95407625 | Eh |
| Virial Ratio | 2.00347519 | |
| Dispersion correction | -0.029246826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.63194 | 33.40239 | -2.22955 |
| y | -53.35001 | 50.27787 | -3.07214 |
| z | -19.13314 | 18.68801 | -0.44513 |
| μ [Debye] | 9.71456 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20577625 | Eh |
| Final Single Point Energy | -1805.23502307 | |
| CPCM Dielectric | -0.04957034 | Eh |
| Nuclear Repulsion | 3079.42318607 | Eh |
| Dispersion correction | -0.029246826 | Eh |
Report data
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