GENERAL INFO
| Title: | flumiclorac-pentyl_CONF359_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289030 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.720677 |
| F2 | C19 | 1.335810 |
| O3 | C15 | 1.201969 |
| O4 | C16 | 1.202776 |
| O5 | C28 | 1.404492 |
| O5 | C20 | 1.344559 |
| O6 | C26 | 1.441641 |
| O6 | C29 | 1.313919 |
| O7 | C29 | 1.205343 |
| N8 | C17 | 1.402657 |
| N8 | C16 | 1.394013 |
| N8 | C15 | 1.392859 |
| C9 | C11 | 1.530066 |
| C9 | C10 | 1.528873 |
| C9 | H31 | 1.093875 |
| C9 | H30 | 1.090925 |
| C10 | C12 | 1.529455 |
| C10 | H33 | 1.094091 |
| C10 | H32 | 1.090951 |
| C11 | C13 | 1.482704 |
| C11 | H34 | 1.094902 |
| C11 | H35 | 1.092870 |
| C12 | C14 | 1.483887 |
| C12 | H36 | 1.094948 |
| C12 | H37 | 1.092550 |
| C13 | C15 | 1.483363 |
| C13 | C14 | 1.333913 |
| C14 | C16 | 1.483627 |
| C17 | C18 | 1.389104 |
| C17 | C19 | 1.382334 |
| C18 | C20 | 1.387628 |
| C18 | H38 | 1.081978 |
| C19 | C22 | 1.379003 |
| C20 | C24 | 1.397940 |
| C21 | C23 | 1.526355 |
| C21 | C25 | 1.525825 |
| C21 | H39 | 1.095461 |
| C21 | H40 | 1.093932 |
| C22 | C24 | 1.382271 |
| C22 | H43 | 1.081992 |
| C23 | C26 | 1.512365 |
| C23 | H41 | 1.094231 |
| C23 | H42 | 1.093542 |
| C25 | C27 | 1.521276 |
| C25 | H45 | 1.094922 |
| C25 | H44 | 1.093797 |
| C26 | H47 | 1.093658 |
| C26 | H46 | 1.091093 |
| C27 | H49 | 1.092341 |
| C27 | H48 | 1.092011 |
| C27 | H50 | 1.091239 |
| C28 | C29 | 1.516176 |
| C28 | H52 | 1.094346 |
| C28 | H51 | 1.092451 |
Solvation input
| CPCM Dielectric | -0.03579955Eh |
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 | -1805.21676548 | Eh |
| Nuclear Repulsion | 3000.22922834 | Eh |
| Electronic Energy | -4805.44599382 | Eh |
| One Electron Energy | -8438.71874704 | Eh |
| Two Electron Energy | 3633.27275322 | Eh |
| Potential Energy | -3604.16404366 | Eh |
| Kinetic Energy | 1798.94727818 | Eh |
| Virial Ratio | 2.00348509 | |
| Dispersion correction | -0.026140337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.55373 | 14.04927 | -1.50446 |
| y | -14.16964 | 13.87991 | -0.28972 |
| z | -50.56834 | 49.46972 | -1.09862 |
| μ [Debye] | 4.79202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21676548 | Eh |
| CPCM Dielectric | -0.03579955 | Eh |
| Nuclear Repulsion | 3000.22922834 | Eh |
| Dispersion correction | -0.026140337 | Eh |
Report data
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