GENERAL INFO
| Title: | flumiclorac-pentyl_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363884 |
| 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 | 1.721299 |
| F2 | C19 | 1.334928 |
| O3 | C15 | 1.202138 |
| O4 | C16 | 1.202380 |
| O5 | C28 | 1.403981 |
| O5 | C20 | 1.344010 |
| O6 | C29 | 1.314818 |
| O6 | C26 | 1.440932 |
| O7 | C29 | 1.204899 |
| N8 | C16 | 1.393976 |
| N8 | C15 | 1.394400 |
| N8 | C17 | 1.403275 |
| C9 | C11 | 1.530048 |
| C9 | H31 | 1.093597 |
| C9 | C10 | 1.528433 |
| C9 | H30 | 1.090875 |
| C10 | H33 | 1.093939 |
| C10 | H32 | 1.090971 |
| C10 | C12 | 1.530030 |
| C11 | C13 | 1.483198 |
| C11 | H35 | 1.092553 |
| C11 | H34 | 1.095045 |
| C12 | C14 | 1.482673 |
| C12 | H36 | 1.094775 |
| C12 | H37 | 1.092832 |
| C13 | C15 | 1.483756 |
| C13 | C14 | 1.333532 |
| C14 | C16 | 1.483123 |
| C17 | C19 | 1.382306 |
| C17 | C18 | 1.390163 |
| C18 | C20 | 1.386807 |
| C18 | H38 | 1.081173 |
| C19 | C22 | 1.379663 |
| C20 | C24 | 1.397884 |
| C21 | H40 | 1.093253 |
| C21 | H39 | 1.094741 |
| C21 | C23 | 1.524934 |
| C21 | C25 | 1.527072 |
| C22 | H43 | 1.081955 |
| C22 | C24 | 1.381394 |
| C23 | C26 | 1.514287 |
| C23 | H42 | 1.094718 |
| C23 | H41 | 1.093582 |
| C25 | H44 | 1.093708 |
| C25 | C27 | 1.521814 |
| C25 | H45 | 1.093820 |
| C26 | H47 | 1.090671 |
| C26 | H46 | 1.089689 |
| C27 | H49 | 1.091975 |
| C27 | H48 | 1.091025 |
| C27 | H50 | 1.091219 |
| C28 | H51 | 1.092262 |
| C28 | H52 | 1.094489 |
| C28 | C29 | 1.516272 |
Solvation input
| CPCM Dielectric | -0.03690596Eh |
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 | -1805.21492244 | Eh |
| Nuclear Repulsion | 3119.85570605 | Eh |
| Electronic Energy | -4925.07062849 | Eh |
| One Electron Energy | -8677.45407972 | Eh |
| Two Electron Energy | 3752.38345123 | Eh |
| Potential Energy | -3604.16727848 | Eh |
| Kinetic Energy | 1798.95235604 | Eh |
| Virial Ratio | 2.00348123 | |
| Dispersion correction | -0.030919564 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.48028 | 32.76113 | -1.71916 |
| y | -43.38280 | 42.23329 | -1.14951 |
| z | 3.82333 | -3.75013 | 0.07319 |
| μ [Debye] | 5.25988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21492244 | Eh |
| Final Single Point Energy | -1805.245842 | |
| CPCM Dielectric | -0.03690596 | Eh |
| Nuclear Repulsion | 3119.85570605 | Eh |
| Dispersion correction | -0.030919564 | Eh |
Report data
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