GENERAL INFO
| Title: | flumiclorac-pentyl_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364048 |
| 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 | 1.721425 |
| F2 | C19 | 1.335647 |
| O3 | C15 | 1.202722 |
| O4 | C16 | 1.202420 |
| O5 | C28 | 1.403405 |
| O5 | C20 | 1.345037 |
| O6 | C29 | 1.318402 |
| O6 | C26 | 1.442160 |
| O7 | C29 | 1.202625 |
| N8 | C16 | 1.393129 |
| N8 | C15 | 1.392311 |
| N8 | C17 | 1.403294 |
| C9 | C10 | 1.528014 |
| C9 | H31 | 1.090838 |
| C9 | H30 | 1.094073 |
| C9 | C11 | 1.530020 |
| C10 | H32 | 1.093695 |
| C10 | H33 | 1.090829 |
| C10 | C12 | 1.529873 |
| C11 | C13 | 1.482934 |
| C11 | H35 | 1.095232 |
| C11 | H34 | 1.093076 |
| C12 | H37 | 1.095441 |
| C12 | C14 | 1.482816 |
| C12 | H36 | 1.092789 |
| C13 | C15 | 1.484117 |
| C13 | C14 | 1.333431 |
| C14 | C16 | 1.482674 |
| C17 | C19 | 1.382258 |
| C17 | C18 | 1.388133 |
| C18 | C20 | 1.387489 |
| C18 | H38 | 1.081501 |
| C19 | C22 | 1.379199 |
| C20 | C24 | 1.397319 |
| C21 | H39 | 1.094568 |
| C21 | H40 | 1.093800 |
| C21 | C23 | 1.525125 |
| C21 | C25 | 1.526239 |
| C22 | H43 | 1.082081 |
| C22 | C24 | 1.382302 |
| C23 | C26 | 1.514795 |
| C23 | H41 | 1.093225 |
| C23 | H42 | 1.095039 |
| C25 | H45 | 1.093787 |
| C25 | H44 | 1.094595 |
| C25 | C27 | 1.521958 |
| C26 | H47 | 1.089442 |
| C26 | H46 | 1.090623 |
| C27 | H50 | 1.091099 |
| C27 | H48 | 1.092658 |
| C27 | H49 | 1.090877 |
| C28 | H51 | 1.092574 |
| C28 | H52 | 1.094439 |
| C28 | C29 | 1.517394 |
Solvation input
| CPCM Dielectric | -0.04062384Eh |
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 | -1805.21520612 | Eh |
| Nuclear Repulsion | 3126.45548444 | Eh |
| Electronic Energy | -4931.67069056 | Eh |
| One Electron Energy | -8691.10694848 | Eh |
| Two Electron Energy | 3759.43625792 | Eh |
| Potential Energy | -3604.17008734 | Eh |
| Kinetic Energy | 1798.95488122 | Eh |
| Virial Ratio | 2.00347998 | |
| Dispersion correction | -0.032215230 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.03190 | 33.30410 | -1.72780 |
| y | -45.98069 | 43.67925 | -2.30144 |
| z | -15.58825 | 13.65452 | -1.93373 |
| μ [Debye] | 8.81283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21520612 | Eh |
| Final Single Point Energy | -1805.24742135 | |
| CPCM Dielectric | -0.04062384 | Eh |
| Nuclear Repulsion | 3126.45548444 | Eh |
| Dispersion correction | -0.032215230 | Eh |
Report data
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