GENERAL INFO
| Title: | flumiclorac-pentyl_CONF174_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364002 |
| 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 | 1.721696 |
| F2 | C19 | 1.335890 |
| O3 | C15 | 1.202068 |
| O4 | C16 | 1.202653 |
| O5 | C28 | 1.405105 |
| O5 | C20 | 1.344714 |
| O6 | C26 | 1.440221 |
| O6 | C29 | 1.313223 |
| O7 | C29 | 1.205111 |
| N8 | C17 | 1.402953 |
| N8 | C15 | 1.393342 |
| N8 | C16 | 1.393338 |
| C9 | C10 | 1.528014 |
| C9 | H30 | 1.090823 |
| C9 | C11 | 1.530192 |
| C9 | H31 | 1.093786 |
| C10 | C12 | 1.529546 |
| C10 | H32 | 1.090845 |
| C10 | H33 | 1.093877 |
| C11 | C13 | 1.483007 |
| C11 | H35 | 1.092656 |
| C11 | H34 | 1.094920 |
| C12 | H36 | 1.094835 |
| C12 | H37 | 1.092642 |
| C12 | C14 | 1.483289 |
| C13 | C15 | 1.484020 |
| C13 | C14 | 1.333584 |
| C14 | C16 | 1.482607 |
| C17 | C18 | 1.389128 |
| C17 | C19 | 1.382680 |
| C18 | H38 | 1.082111 |
| C18 | C20 | 1.387447 |
| C19 | C22 | 1.379372 |
| C20 | C24 | 1.397249 |
| C21 | H40 | 1.095630 |
| C21 | C23 | 1.523779 |
| C21 | H39 | 1.094169 |
| C21 | C25 | 1.523092 |
| C22 | C24 | 1.382435 |
| C22 | H43 | 1.081931 |
| C23 | H42 | 1.094075 |
| C23 | C26 | 1.509987 |
| C23 | H41 | 1.094289 |
| C25 | C27 | 1.520911 |
| C25 | H44 | 1.094293 |
| C25 | H45 | 1.094537 |
| C26 | H47 | 1.091974 |
| C26 | H46 | 1.092420 |
| C27 | H50 | 1.091897 |
| C27 | H48 | 1.091091 |
| C27 | H49 | 1.092001 |
| C28 | C29 | 1.517124 |
| C28 | H51 | 1.092344 |
| C28 | H52 | 1.094172 |
Solvation input
| CPCM Dielectric | -0.03587518Eh |
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 | -1805.21775648 | Eh |
| Nuclear Repulsion | 3017.86145720 | Eh |
| Electronic Energy | -4823.07921368 | Eh |
| One Electron Energy | -8474.06501826 | Eh |
| Two Electron Energy | 3650.98580458 | Eh |
| Potential Energy | -3604.17821536 | Eh |
| Kinetic Energy | 1798.96045889 | Eh |
| Virial Ratio | 2.00347829 | |
| Dispersion correction | -0.026610255 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.01819 | -4.40765 | -1.38946 |
| y | -29.11142 | 28.26760 | -0.84382 |
| z | 24.51731 | -23.71790 | 0.79941 |
| μ [Debye] | 4.60457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21775648 | Eh |
| Final Single Point Energy | -1805.24436673 | |
| CPCM Dielectric | -0.03587518 | Eh |
| Nuclear Repulsion | 3017.8614572 | Eh |
| Dispersion correction | -0.026610255 | Eh |
Report data
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