GENERAL INFO
| Title: | flumiclorac-pentyl_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364023 |
| 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 | 1.721680 |
| F2 | C19 | 1.335929 |
| O3 | C15 | 1.201981 |
| O4 | C16 | 1.203143 |
| O5 | C28 | 1.402828 |
| O5 | C20 | 1.344569 |
| O6 | C26 | 1.440330 |
| O6 | C29 | 1.318541 |
| O7 | C29 | 1.202317 |
| N8 | C16 | 1.393037 |
| N8 | C15 | 1.393133 |
| N8 | C17 | 1.402308 |
| C9 | C11 | 1.529668 |
| C9 | H30 | 1.090772 |
| C9 | H31 | 1.093816 |
| C9 | C10 | 1.528973 |
| C10 | H32 | 1.090776 |
| C10 | C12 | 1.529736 |
| C10 | H33 | 1.093995 |
| C11 | H34 | 1.094912 |
| C11 | C13 | 1.483220 |
| C11 | H35 | 1.092823 |
| C12 | H37 | 1.092984 |
| C12 | H36 | 1.094700 |
| C12 | C14 | 1.482307 |
| C13 | C14 | 1.333797 |
| C13 | C15 | 1.483846 |
| C14 | C16 | 1.482454 |
| C17 | C18 | 1.388388 |
| C17 | C19 | 1.382748 |
| C18 | C20 | 1.387188 |
| C18 | H38 | 1.081446 |
| C19 | C22 | 1.378662 |
| C20 | C24 | 1.397536 |
| C21 | C25 | 1.523809 |
| C21 | C23 | 1.524774 |
| C21 | H40 | 1.094743 |
| C21 | H39 | 1.096084 |
| C22 | C24 | 1.382556 |
| C22 | H43 | 1.081972 |
| C23 | H42 | 1.093007 |
| C23 | H41 | 1.094870 |
| C23 | C26 | 1.514954 |
| C25 | C27 | 1.521006 |
| C25 | H44 | 1.094480 |
| C25 | H45 | 1.094205 |
| C26 | H47 | 1.089891 |
| C26 | H46 | 1.091723 |
| C27 | H49 | 1.092550 |
| C27 | H48 | 1.092559 |
| C27 | H50 | 1.091213 |
| C28 | H52 | 1.094917 |
| C28 | H51 | 1.092151 |
| C28 | C29 | 1.515945 |
Solvation input
| CPCM Dielectric | -0.04027328Eh |
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 | -1805.21762352 | Eh |
| Nuclear Repulsion | 3068.65717916 | Eh |
| Electronic Energy | -4873.87480268 | Eh |
| One Electron Energy | -8575.97138833 | Eh |
| Two Electron Energy | 3702.09658565 | Eh |
| Potential Energy | -3604.17206128 | Eh |
| Kinetic Energy | 1798.95443776 | Eh |
| Virial Ratio | 2.00348157 | |
| Dispersion correction | -0.029270259 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.69738 | 27.31929 | -1.37809 |
| y | -42.58722 | 40.92954 | -1.65768 |
| z | -37.96741 | 35.36765 | -2.59975 |
| μ [Debye] | 8.58426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21762352 | Eh |
| Final Single Point Energy | -1805.24689378 | |
| CPCM Dielectric | -0.04027328 | Eh |
| Nuclear Repulsion | 3068.65717916 | Eh |
| Dispersion correction | -0.029270259 | Eh |
Report data
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