GENERAL INFO
| Title: | flumiclorac-pentyl_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364044 |
| 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 | 1.721453 |
| F2 | C19 | 1.335047 |
| O3 | C15 | 1.202473 |
| O4 | C16 | 1.201991 |
| O5 | C28 | 1.402744 |
| O5 | C20 | 1.344792 |
| O6 | C29 | 1.318711 |
| O6 | C26 | 1.441444 |
| O7 | C29 | 1.202108 |
| N8 | C15 | 1.393892 |
| N8 | C16 | 1.393751 |
| N8 | C17 | 1.404148 |
| C9 | C11 | 1.529791 |
| C9 | H31 | 1.090903 |
| C9 | H30 | 1.093768 |
| C9 | C10 | 1.527621 |
| C10 | C12 | 1.529633 |
| C10 | H33 | 1.090913 |
| C10 | H32 | 1.094313 |
| C11 | H35 | 1.095036 |
| C11 | H34 | 1.092710 |
| C11 | C13 | 1.483251 |
| C12 | C14 | 1.483080 |
| C12 | H36 | 1.092713 |
| C12 | H37 | 1.094974 |
| C13 | C14 | 1.333470 |
| C13 | C15 | 1.483545 |
| C14 | C16 | 1.483759 |
| C17 | C19 | 1.382869 |
| C17 | C18 | 1.389104 |
| C18 | C20 | 1.386886 |
| C18 | H38 | 1.080886 |
| C19 | C22 | 1.379567 |
| C20 | C24 | 1.397390 |
| C21 | C23 | 1.524897 |
| C21 | H40 | 1.094581 |
| C21 | H39 | 1.094036 |
| C21 | C25 | 1.526137 |
| C22 | C24 | 1.381763 |
| C22 | H43 | 1.082125 |
| C23 | H42 | 1.093251 |
| C23 | C26 | 1.514516 |
| C23 | H41 | 1.094912 |
| C25 | C27 | 1.522016 |
| C25 | H45 | 1.094410 |
| C25 | H44 | 1.093965 |
| C26 | H47 | 1.090397 |
| C26 | H46 | 1.089880 |
| C27 | H49 | 1.092870 |
| C27 | H48 | 1.091169 |
| C27 | H50 | 1.091247 |
| C28 | C29 | 1.516029 |
| C28 | H52 | 1.092403 |
| C28 | H51 | 1.094890 |
Solvation input
| CPCM Dielectric | -0.04038631Eh |
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 | -1805.21535695 | Eh |
| Nuclear Repulsion | 3111.09092926 | Eh |
| Electronic Energy | -4916.30628621 | Eh |
| One Electron Energy | -8660.23328255 | Eh |
| Two Electron Energy | 3743.92699634 | Eh |
| Potential Energy | -3604.16612296 | Eh |
| Kinetic Energy | 1798.95076601 | Eh |
| Virial Ratio | 2.00348236 | |
| Dispersion correction | -0.031425637 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.21525 | 30.38735 | -1.82790 |
| y | -41.76855 | 38.89271 | -2.87583 |
| z | -32.87145 | 31.86983 | -1.00163 |
| μ [Debye] | 9.02782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21535695 | Eh |
| Final Single Point Energy | -1805.24678259 | |
| CPCM Dielectric | -0.04038631 | Eh |
| Nuclear Repulsion | 3111.09092926 | Eh |
| Dispersion correction | -0.031425637 | Eh |
Report data
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