GENERAL INFO
| Title: | flumiclorac-pentyl_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363996 |
| 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 | 1.721482 |
| F2 | C19 | 1.335142 |
| O3 | C15 | 1.202902 |
| O4 | C16 | 1.202423 |
| O5 | C20 | 1.344403 |
| O5 | C28 | 1.404623 |
| O6 | C29 | 1.315444 |
| O6 | C26 | 1.440359 |
| O7 | C29 | 1.205034 |
| N8 | C16 | 1.392675 |
| N8 | C15 | 1.393086 |
| N8 | C17 | 1.402712 |
| C9 | C10 | 1.528324 |
| C9 | H30 | 1.094330 |
| C9 | H31 | 1.090888 |
| C9 | C11 | 1.528964 |
| C10 | H32 | 1.093790 |
| C10 | C12 | 1.530129 |
| C10 | H33 | 1.090834 |
| C11 | C13 | 1.482737 |
| C11 | H35 | 1.094997 |
| C11 | H34 | 1.092513 |
| C12 | C14 | 1.482868 |
| C12 | H36 | 1.092779 |
| C12 | H37 | 1.094921 |
| C13 | C15 | 1.481947 |
| C13 | C14 | 1.333815 |
| C14 | C16 | 1.484286 |
| C17 | C19 | 1.381952 |
| C17 | C18 | 1.388870 |
| C18 | C20 | 1.387920 |
| C18 | H38 | 1.081715 |
| C19 | C22 | 1.378838 |
| C20 | C24 | 1.397848 |
| C21 | H40 | 1.094421 |
| C21 | C23 | 1.524251 |
| C21 | H39 | 1.095200 |
| C21 | C25 | 1.526233 |
| C22 | H43 | 1.081918 |
| C22 | C24 | 1.381896 |
| C23 | C26 | 1.516458 |
| C23 | H41 | 1.092929 |
| C23 | H42 | 1.094340 |
| C25 | H45 | 1.093188 |
| C25 | H44 | 1.094250 |
| C25 | C27 | 1.522194 |
| C26 | H46 | 1.091553 |
| C26 | H47 | 1.089517 |
| C27 | H50 | 1.092464 |
| C27 | H49 | 1.091165 |
| C27 | H48 | 1.091566 |
| C28 | H51 | 1.094898 |
| C28 | C29 | 1.516787 |
| C28 | H52 | 1.092198 |
Solvation input
| CPCM Dielectric | -0.03590513Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.21539036 | Eh |
| Nuclear Repulsion | 3123.36536052 | Eh |
| Electronic Energy | -4928.58075087 | Eh |
| One Electron Energy | -8684.43279053 | Eh |
| Two Electron Energy | 3755.85203966 | Eh |
| Potential Energy | -3604.17338681 | Eh |
| Kinetic Energy | 1798.95799645 | Eh |
| Virial Ratio | 2.00347834 | |
| Dispersion correction | -0.031253210 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.05577 | 31.38417 | -1.67160 |
| y | -39.59630 | 38.62674 | -0.96957 |
| z | -22.43631 | 21.65344 | -0.78288 |
| μ [Debye] | 5.29963 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21539036 | Eh |
| Final Single Point Energy | -1805.24664357 | |
| CPCM Dielectric | -0.03590513 | Eh |
| Nuclear Repulsion | 3123.36536052 | Eh |
| Dispersion correction | -0.031253210 | Eh |
Report data
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