GENERAL INFO
| Title: | flumiclorac-pentyl_CONF402_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363912 |
| 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 | 1.722044 |
| F2 | C19 | 1.335865 |
| O3 | C15 | 1.202240 |
| O4 | C16 | 1.203521 |
| O5 | C20 | 1.344265 |
| O5 | C28 | 1.405253 |
| O6 | C29 | 1.312241 |
| O6 | C26 | 1.439673 |
| O7 | C29 | 1.205457 |
| N8 | C15 | 1.392486 |
| N8 | C17 | 1.402953 |
| N8 | C16 | 1.392368 |
| C9 | H31 | 1.093848 |
| C9 | C10 | 1.528315 |
| C9 | C11 | 1.530064 |
| C9 | H30 | 1.090933 |
| C10 | H33 | 1.093897 |
| C10 | H32 | 1.090928 |
| C10 | C12 | 1.529590 |
| C11 | H34 | 1.094853 |
| C11 | H35 | 1.092740 |
| C11 | C13 | 1.482798 |
| C12 | C14 | 1.483200 |
| C12 | H36 | 1.094850 |
| C12 | H37 | 1.092595 |
| C13 | C15 | 1.484097 |
| C13 | C14 | 1.333837 |
| C14 | C16 | 1.482830 |
| C17 | C19 | 1.382610 |
| C17 | C18 | 1.388730 |
| C18 | H38 | 1.082041 |
| C18 | C20 | 1.387287 |
| C19 | C22 | 1.379027 |
| C20 | C24 | 1.397325 |
| C21 | H39 | 1.095339 |
| C21 | C25 | 1.525832 |
| C21 | C23 | 1.524807 |
| C21 | H40 | 1.094341 |
| C22 | C24 | 1.382996 |
| C22 | H43 | 1.081907 |
| C23 | H41 | 1.092898 |
| C23 | C26 | 1.511796 |
| C23 | H42 | 1.094163 |
| C25 | H45 | 1.093289 |
| C25 | C27 | 1.521996 |
| C25 | H44 | 1.094448 |
| C26 | H46 | 1.092680 |
| C26 | H47 | 1.092427 |
| C27 | H50 | 1.091063 |
| C27 | H48 | 1.091209 |
| C27 | H49 | 1.092324 |
| C28 | H51 | 1.091702 |
| C28 | C29 | 1.516440 |
| C28 | H52 | 1.095118 |
Solvation input
| CPCM Dielectric | -0.03591512Eh |
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 | -1805.21628025 | Eh |
| Nuclear Repulsion | 3049.54464624 | Eh |
| Electronic Energy | -4854.76092649 | Eh |
| One Electron Energy | -8537.31789783 | Eh |
| Two Electron Energy | 3682.55697134 | Eh |
| Potential Energy | -3604.16958229 | Eh |
| Kinetic Energy | 1798.95330204 | Eh |
| Virial Ratio | 2.00348146 | |
| Dispersion correction | -0.027450864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.32342 | 16.53610 | -1.78732 |
| y | 39.61347 | -38.58788 | 1.02559 |
| z | -16.97090 | 16.79573 | -0.17517 |
| μ [Debye] | 5.25668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21628025 | Eh |
| Final Single Point Energy | -1805.24373111 | |
| CPCM Dielectric | -0.03591512 | Eh |
| Nuclear Repulsion | 3049.54464624 | Eh |
| Dispersion correction | -0.027450864 | Eh |
Report data
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