GENERAL INFO
| Title: | flumiclorac-pentyl_CONF340_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363934 |
| 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 | 1.721586 |
| F2 | C19 | 1.336011 |
| O3 | C15 | 1.201960 |
| O4 | C16 | 1.203119 |
| O5 | C28 | 1.404953 |
| O5 | C20 | 1.344208 |
| O6 | C29 | 1.312996 |
| O6 | C26 | 1.440731 |
| O7 | C29 | 1.205070 |
| N8 | C16 | 1.393054 |
| N8 | C17 | 1.403419 |
| N8 | C15 | 1.393182 |
| C9 | C10 | 1.528654 |
| C9 | H30 | 1.090914 |
| C9 | C11 | 1.530029 |
| C9 | H31 | 1.093829 |
| C10 | H33 | 1.093933 |
| C10 | H32 | 1.090785 |
| C10 | C12 | 1.529660 |
| C11 | C13 | 1.483122 |
| C11 | H34 | 1.094973 |
| C11 | H35 | 1.092690 |
| C12 | C14 | 1.483721 |
| C12 | H36 | 1.094752 |
| C12 | H37 | 1.092698 |
| C13 | C15 | 1.484503 |
| C13 | C14 | 1.333894 |
| C14 | C16 | 1.482732 |
| C17 | C19 | 1.382396 |
| C17 | C18 | 1.389021 |
| C18 | H38 | 1.081961 |
| C18 | C20 | 1.386833 |
| C19 | C22 | 1.379475 |
| C20 | C24 | 1.397452 |
| C21 | H40 | 1.094044 |
| C21 | C25 | 1.525298 |
| C21 | C23 | 1.526001 |
| C21 | H39 | 1.095205 |
| C22 | H43 | 1.081884 |
| C22 | C24 | 1.382666 |
| C23 | H42 | 1.093523 |
| C23 | H41 | 1.093895 |
| C23 | C26 | 1.513934 |
| C25 | H44 | 1.093787 |
| C25 | H45 | 1.094607 |
| C25 | C27 | 1.521668 |
| C26 | H47 | 1.092723 |
| C26 | H46 | 1.091448 |
| C27 | H50 | 1.091073 |
| C27 | H48 | 1.091861 |
| C27 | H49 | 1.092155 |
| C28 | H52 | 1.094979 |
| C28 | H51 | 1.091980 |
| C28 | C29 | 1.516642 |
Solvation input
| CPCM Dielectric | -0.03568747Eh |
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 | -1805.21611399 | Eh |
| Nuclear Repulsion | 3036.01660260 | Eh |
| Electronic Energy | -4841.23271659 | Eh |
| One Electron Energy | -8510.23849190 | Eh |
| Two Electron Energy | 3669.00577531 | Eh |
| Potential Energy | -3604.16364116 | Eh |
| Kinetic Energy | 1798.94752716 | Eh |
| Virial Ratio | 2.00348459 | |
| Dispersion correction | -0.027370280 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.55756 | 17.91950 | -1.63806 |
| y | -7.29075 | 7.28577 | -0.00498 |
| z | -50.17607 | 49.04153 | -1.13453 |
| μ [Debye] | 5.06478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21611399 | Eh |
| Final Single Point Energy | -1805.24348427 | |
| CPCM Dielectric | -0.03568747 | Eh |
| Nuclear Repulsion | 3036.0166026 | Eh |
| Dispersion correction | -0.027370280 | Eh |
Report data
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