GENERAL INFO
| Title: | flumiclorac-pentyl_CONF177_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363999 |
| 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 | 1.335441 |
| O3 | C15 | 1.202289 |
| O4 | C16 | 1.202402 |
| O5 | C28 | 1.405360 |
| O5 | C20 | 1.344508 |
| O6 | C29 | 1.313237 |
| O6 | C26 | 1.441160 |
| O7 | C29 | 1.205195 |
| N8 | C17 | 1.402997 |
| N8 | C15 | 1.392852 |
| N8 | C16 | 1.393704 |
| C9 | H31 | 1.090860 |
| C9 | H30 | 1.093820 |
| C9 | C10 | 1.528685 |
| C9 | C11 | 1.530033 |
| C10 | C12 | 1.529580 |
| C10 | H32 | 1.093500 |
| C10 | H33 | 1.090671 |
| C11 | H35 | 1.094682 |
| C11 | H34 | 1.092397 |
| C11 | C13 | 1.482956 |
| C12 | H36 | 1.092543 |
| C12 | C14 | 1.483154 |
| C12 | H37 | 1.094748 |
| C13 | C15 | 1.484143 |
| C13 | C14 | 1.333466 |
| C14 | C16 | 1.482930 |
| C17 | C18 | 1.388988 |
| C17 | C19 | 1.381951 |
| C18 | H38 | 1.082040 |
| C18 | C20 | 1.387190 |
| C19 | C22 | 1.379731 |
| C20 | C24 | 1.397677 |
| C21 | H40 | 1.095723 |
| C21 | C23 | 1.523815 |
| C21 | C25 | 1.523433 |
| C21 | H39 | 1.094310 |
| C22 | C24 | 1.382241 |
| C22 | H43 | 1.082008 |
| C23 | H42 | 1.093808 |
| C23 | C26 | 1.510046 |
| C23 | H41 | 1.094061 |
| C25 | C27 | 1.520599 |
| C25 | H44 | 1.094088 |
| C25 | H45 | 1.094305 |
| C26 | H46 | 1.092023 |
| C26 | H47 | 1.092102 |
| C27 | H50 | 1.091732 |
| C27 | H48 | 1.091138 |
| C27 | H49 | 1.091769 |
| C28 | H52 | 1.093689 |
| C28 | C29 | 1.517100 |
| C28 | H51 | 1.092218 |
Solvation input
| CPCM Dielectric | -0.03582013Eh |
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 | -1805.21796397 | Eh |
| Nuclear Repulsion | 3001.10253343 | Eh |
| Electronic Energy | -4806.32049740 | Eh |
| One Electron Energy | -8440.55069093 | Eh |
| Two Electron Energy | 3634.23019353 | Eh |
| Potential Energy | -3604.18143176 | Eh |
| Kinetic Energy | 1798.96346779 | Eh |
| Virial Ratio | 2.00347672 | |
| Dispersion correction | -0.026139013 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.29434 | -1.68972 | -1.39537 |
| y | -40.80137 | 39.68483 | -1.11654 |
| z | -4.25731 | 4.26110 | 0.00380 |
| μ [Debye] | 4.54247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21796397 | Eh |
| Final Single Point Energy | -1805.24410298 | |
| CPCM Dielectric | -0.03582013 | Eh |
| Nuclear Repulsion | 3001.10253343 | Eh |
| Dispersion correction | -0.026139013 | Eh |
Report data
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