GENERAL INFO
| Title: | flumiclorac-pentyl_CONF323_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363938 |
| 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 | 1.721682 |
| F2 | C19 | 1.334925 |
| O3 | C15 | 1.202323 |
| O4 | C16 | 1.202817 |
| O5 | C28 | 1.405096 |
| O5 | C20 | 1.344397 |
| O6 | C29 | 1.311813 |
| O6 | C26 | 1.439485 |
| O7 | C29 | 1.205101 |
| N8 | C17 | 1.403692 |
| N8 | C15 | 1.391991 |
| N8 | C16 | 1.392753 |
| C9 | C10 | 1.527983 |
| C9 | H30 | 1.093817 |
| C9 | H31 | 1.090856 |
| C9 | C11 | 1.530070 |
| C10 | H33 | 1.090883 |
| C10 | C12 | 1.529799 |
| C10 | H32 | 1.093734 |
| C11 | H35 | 1.094843 |
| C11 | C13 | 1.483024 |
| C11 | H34 | 1.092748 |
| C12 | C14 | 1.483277 |
| C12 | H36 | 1.092635 |
| C12 | H37 | 1.094934 |
| C13 | C15 | 1.484137 |
| C13 | C14 | 1.333725 |
| C14 | C16 | 1.483841 |
| C17 | C19 | 1.382246 |
| C17 | C18 | 1.388182 |
| C18 | H38 | 1.082271 |
| C18 | C20 | 1.387804 |
| C19 | C22 | 1.379147 |
| C20 | C24 | 1.397149 |
| C21 | C23 | 1.524937 |
| C21 | H40 | 1.095644 |
| C21 | C25 | 1.525750 |
| C21 | H39 | 1.093114 |
| C22 | H43 | 1.081928 |
| C22 | C24 | 1.382396 |
| C23 | C26 | 1.511164 |
| C23 | H42 | 1.093091 |
| C23 | H41 | 1.094829 |
| C25 | H44 | 1.093326 |
| C25 | C27 | 1.522122 |
| C25 | H45 | 1.094578 |
| C26 | H47 | 1.092302 |
| C26 | H46 | 1.092719 |
| C27 | H48 | 1.091175 |
| C27 | H49 | 1.091011 |
| C27 | H50 | 1.092372 |
| C28 | H51 | 1.092183 |
| C28 | C29 | 1.516371 |
| C28 | H52 | 1.094234 |
Solvation input
| CPCM Dielectric | -0.03624332Eh |
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 | -1805.21666703 | Eh |
| Nuclear Repulsion | 3035.78307236 | Eh |
| Electronic Energy | -4840.99973939 | Eh |
| One Electron Energy | -8509.87946898 | Eh |
| Two Electron Energy | 3668.87972959 | Eh |
| Potential Energy | -3604.18144174 | Eh |
| Kinetic Energy | 1798.96477471 | Eh |
| Virial Ratio | 2.00347527 | |
| Dispersion correction | -0.027208124 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.46540 | 5.02367 | -1.44174 |
| y | 37.58941 | -36.60624 | 0.98317 |
| z | -7.74241 | 7.85799 | 0.11558 |
| μ [Debye] | 4.44530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21666703 | Eh |
| Final Single Point Energy | -1805.24387515 | |
| CPCM Dielectric | -0.03624332 | Eh |
| Nuclear Repulsion | 3035.78307236 | Eh |
| Dispersion correction | -0.027208124 | Eh |
Report data
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