GENERAL INFO
| Title: | flumiclorac-pentyl_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364022 |
| 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 | 1.721702 |
| F2 | C19 | 1.335354 |
| O3 | C15 | 1.202981 |
| O4 | C16 | 1.202130 |
| O5 | C28 | 1.402686 |
| O5 | C20 | 1.344613 |
| O6 | C29 | 1.317536 |
| O6 | C26 | 1.441124 |
| O7 | C29 | 1.202584 |
| N8 | C16 | 1.392662 |
| N8 | C15 | 1.392448 |
| N8 | C17 | 1.403674 |
| C9 | H30 | 1.093975 |
| C9 | H31 | 1.090927 |
| C9 | C11 | 1.530147 |
| C9 | C10 | 1.528362 |
| C10 | H32 | 1.093732 |
| C10 | C12 | 1.529915 |
| C10 | H33 | 1.090938 |
| C11 | H35 | 1.094967 |
| C11 | H34 | 1.092572 |
| C11 | C13 | 1.483096 |
| C12 | H36 | 1.092616 |
| C12 | C14 | 1.483020 |
| C12 | H37 | 1.095000 |
| C13 | C15 | 1.483668 |
| C13 | C14 | 1.333676 |
| C14 | C16 | 1.483881 |
| C17 | C18 | 1.388703 |
| C17 | C19 | 1.382582 |
| C18 | H38 | 1.081891 |
| C18 | C20 | 1.387626 |
| C19 | C22 | 1.378830 |
| C20 | C24 | 1.397402 |
| C21 | H39 | 1.094561 |
| C21 | H40 | 1.095694 |
| C21 | C23 | 1.524352 |
| C21 | C25 | 1.524530 |
| C22 | H43 | 1.081945 |
| C22 | C24 | 1.382085 |
| C23 | C26 | 1.514721 |
| C23 | H41 | 1.092892 |
| C23 | H42 | 1.094975 |
| C25 | H45 | 1.094256 |
| C25 | C27 | 1.520973 |
| C25 | H44 | 1.093923 |
| C26 | H47 | 1.091488 |
| C26 | H46 | 1.089783 |
| C27 | H48 | 1.092173 |
| C27 | H50 | 1.092149 |
| C27 | H49 | 1.091259 |
| C28 | C29 | 1.516380 |
| C28 | H51 | 1.094992 |
| C28 | H52 | 1.092221 |
Solvation input
| CPCM Dielectric | -0.04030669Eh |
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 | -1805.21756526 | Eh |
| Nuclear Repulsion | 3073.82662632 | Eh |
| Electronic Energy | -4879.04419159 | Eh |
| One Electron Energy | -8586.28236944 | Eh |
| Two Electron Energy | 3707.23817786 | Eh |
| Potential Energy | -3604.17100131 | Eh |
| Kinetic Energy | 1798.95343605 | Eh |
| Virial Ratio | 2.00348210 | |
| Dispersion correction | -0.029555069 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.05302 | 30.28105 | -1.77197 |
| y | -49.99958 | 47.09431 | -2.90527 |
| z | -23.29775 | 22.90663 | -0.39112 |
| μ [Debye] | 8.70669 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21756526 | Eh |
| Final Single Point Energy | -1805.24712033 | |
| CPCM Dielectric | -0.04030669 | Eh |
| Nuclear Repulsion | 3073.82662632 | Eh |
| Dispersion correction | -0.029555069 | Eh |
Report data
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