GENERAL INFO
| Title: | flumiclorac-pentyl_CONF92_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363763 |
| 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 | 1.721189 |
| F2 | C19 | 1.334534 |
| O3 | C15 | 1.204057 |
| O4 | C16 | 1.204265 |
| O5 | C20 | 1.349229 |
| O5 | C28 | 1.407792 |
| O6 | C26 | 1.442878 |
| O6 | C29 | 1.317886 |
| O7 | C29 | 1.205364 |
| N8 | C16 | 1.394151 |
| N8 | C15 | 1.394533 |
| N8 | C17 | 1.404951 |
| C9 | H30 | 1.093378 |
| C9 | C10 | 1.527141 |
| C9 | C11 | 1.529802 |
| C9 | H31 | 1.090398 |
| C10 | C12 | 1.530342 |
| C10 | H33 | 1.090470 |
| C10 | H32 | 1.094043 |
| C11 | H35 | 1.094963 |
| C11 | H34 | 1.092290 |
| C11 | C13 | 1.482557 |
| C12 | H36 | 1.092449 |
| C12 | C14 | 1.482972 |
| C12 | H37 | 1.094249 |
| C13 | C15 | 1.481646 |
| C13 | C14 | 1.333731 |
| C14 | C16 | 1.482091 |
| C17 | C18 | 1.390085 |
| C17 | C19 | 1.382357 |
| C18 | H38 | 1.080841 |
| C18 | C20 | 1.387548 |
| C19 | C22 | 1.379734 |
| C20 | C24 | 1.396960 |
| C21 | C23 | 1.522391 |
| C21 | H40 | 1.094758 |
| C21 | H39 | 1.094553 |
| C21 | C25 | 1.522808 |
| C22 | C24 | 1.381317 |
| C22 | H43 | 1.081755 |
| C23 | H41 | 1.093231 |
| C23 | C26 | 1.516092 |
| C23 | H42 | 1.094773 |
| C25 | C27 | 1.519555 |
| C25 | H45 | 1.094407 |
| C25 | H44 | 1.094950 |
| C26 | H47 | 1.088730 |
| C26 | H46 | 1.090911 |
| C27 | H49 | 1.091500 |
| C27 | H50 | 1.091229 |
| C27 | H48 | 1.091478 |
| C28 | H51 | 1.091850 |
| C28 | H52 | 1.093459 |
| C28 | C29 | 1.517661 |
Solvation input
| CPCM Dielectric | -0.04839722Eh |
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 | -1805.20453780 | Eh |
| Nuclear Repulsion | 3118.23349032 | Eh |
| Electronic Energy | -4923.43802812 | Eh |
| One Electron Energy | -8674.07181015 | Eh |
| Two Electron Energy | 3750.63378203 | Eh |
| Potential Energy | -3604.15203632 | Eh |
| Kinetic Energy | 1798.94749852 | Eh |
| Virial Ratio | 2.00347817 | |
| Dispersion correction | -0.031681033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.58010 | 32.68758 | -1.89252 |
| y | -35.65722 | 35.06851 | -0.58871 |
| z | -42.36498 | 39.17404 | -3.19094 |
| μ [Debye] | 9.54793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2045378 | Eh |
| Final Single Point Energy | -1805.23621883 | |
| CPCM Dielectric | -0.04839722 | Eh |
| Nuclear Repulsion | 3118.23349032 | Eh |
| Dispersion correction | -0.031681033 | Eh |
Report data
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