GENERAL INFO
| Title: | flumiclorac-pentyl_CONF514_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363893 |
| 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 | 1.720708 |
| F2 | C19 | 1.335158 |
| O3 | C15 | 1.203035 |
| O4 | C16 | 1.201971 |
| O5 | C20 | 1.345921 |
| O5 | C28 | 1.405116 |
| O6 | C29 | 1.317100 |
| O6 | C26 | 1.441084 |
| O7 | C29 | 1.202661 |
| N8 | C16 | 1.393189 |
| N8 | C15 | 1.393767 |
| N8 | C17 | 1.402714 |
| C9 | C10 | 1.528664 |
| C9 | C11 | 1.529995 |
| C9 | H30 | 1.094041 |
| C9 | H31 | 1.090770 |
| C10 | H32 | 1.093892 |
| C10 | C12 | 1.530121 |
| C10 | H33 | 1.090831 |
| C11 | H34 | 1.093090 |
| C11 | C13 | 1.482995 |
| C11 | H35 | 1.094943 |
| C12 | H36 | 1.092823 |
| C12 | C14 | 1.483353 |
| C12 | H37 | 1.095169 |
| C13 | C15 | 1.482442 |
| C13 | C14 | 1.333772 |
| C14 | C16 | 1.484493 |
| C17 | C18 | 1.388897 |
| C17 | C19 | 1.381965 |
| C18 | C20 | 1.387097 |
| C18 | H38 | 1.081841 |
| C19 | C22 | 1.379616 |
| C20 | C24 | 1.397083 |
| C21 | H40 | 1.093173 |
| C21 | C23 | 1.525545 |
| C21 | H39 | 1.095430 |
| C21 | C25 | 1.525820 |
| C22 | C24 | 1.382456 |
| C22 | H43 | 1.082056 |
| C23 | H42 | 1.094224 |
| C23 | H41 | 1.092968 |
| C23 | C26 | 1.510613 |
| C25 | H44 | 1.094683 |
| C25 | H45 | 1.093404 |
| C25 | C27 | 1.522161 |
| C26 | H47 | 1.092368 |
| C26 | H46 | 1.092012 |
| C27 | H49 | 1.092554 |
| C27 | H50 | 1.090943 |
| C27 | H48 | 1.091110 |
| C28 | C29 | 1.518694 |
| C28 | H51 | 1.093773 |
| C28 | H52 | 1.092509 |
Solvation input
| CPCM Dielectric | -0.03996039Eh |
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 | -1805.21646409 | Eh |
| Nuclear Repulsion | 3051.24850052 | Eh |
| Electronic Energy | -4856.46496461 | Eh |
| One Electron Energy | -8540.79625756 | Eh |
| Two Electron Energy | 3684.33129295 | Eh |
| Potential Energy | -3604.17292553 | Eh |
| Kinetic Energy | 1798.95646144 | Eh |
| Virial Ratio | 2.00347980 | |
| Dispersion correction | -0.028163395 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.47246 | 30.33551 | -2.13695 |
| y | -53.01864 | 50.16256 | -2.85608 |
| z | -29.81635 | 29.14939 | -0.66696 |
| μ [Debye] | 9.22382 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21646409 | Eh |
| Final Single Point Energy | -1805.24462749 | |
| CPCM Dielectric | -0.03996039 | Eh |
| Nuclear Repulsion | 3051.24850052 | Eh |
| Dispersion correction | -0.028163395 | Eh |
Report data
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