GENERAL INFO
| Title: | flumiclorac-pentyl_CONF202_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363985 |
| 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 | 1.721659 |
| F2 | C19 | 1.334921 |
| O3 | C15 | 1.202575 |
| O4 | C16 | 1.201918 |
| O5 | C20 | 1.344965 |
| O5 | C28 | 1.404762 |
| O6 | C29 | 1.313128 |
| O6 | C26 | 1.438725 |
| O7 | C29 | 1.205164 |
| N8 | C17 | 1.404196 |
| N8 | C15 | 1.393047 |
| N8 | C16 | 1.394870 |
| C9 | C11 | 1.530268 |
| C9 | H30 | 1.090923 |
| C9 | C10 | 1.528041 |
| C9 | H31 | 1.093745 |
| C10 | C12 | 1.529978 |
| C10 | H32 | 1.090904 |
| C10 | H33 | 1.093846 |
| C11 | H35 | 1.092558 |
| C11 | C13 | 1.483204 |
| C11 | H34 | 1.094955 |
| C12 | H37 | 1.092751 |
| C12 | H36 | 1.094796 |
| C12 | C14 | 1.483264 |
| C13 | C15 | 1.483484 |
| C13 | C14 | 1.333432 |
| C14 | C16 | 1.483141 |
| C17 | C18 | 1.390935 |
| C17 | C19 | 1.382468 |
| C18 | H38 | 1.082068 |
| C18 | C20 | 1.387645 |
| C19 | C22 | 1.379511 |
| C20 | C24 | 1.397684 |
| C21 | H40 | 1.093260 |
| C21 | H39 | 1.094213 |
| C21 | C25 | 1.525464 |
| C21 | C23 | 1.528334 |
| C22 | H43 | 1.082014 |
| C22 | C24 | 1.381057 |
| C23 | H42 | 1.093268 |
| C23 | H41 | 1.093381 |
| C23 | C26 | 1.512225 |
| C25 | H45 | 1.093182 |
| C25 | H44 | 1.093717 |
| C25 | C27 | 1.521598 |
| C26 | H47 | 1.092094 |
| C26 | H46 | 1.092417 |
| C27 | H49 | 1.091661 |
| C27 | H50 | 1.091152 |
| C27 | H48 | 1.092332 |
| C28 | H51 | 1.093872 |
| C28 | H52 | 1.092626 |
| C28 | C29 | 1.516815 |
Solvation input
| CPCM Dielectric | -0.03679695Eh |
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 | -1805.21574674 | Eh |
| Nuclear Repulsion | 3121.62525238 | Eh |
| Electronic Energy | -4926.84099912 | Eh |
| One Electron Energy | -8681.47783658 | Eh |
| Two Electron Energy | 3754.63683746 | Eh |
| Potential Energy | -3604.16410701 | Eh |
| Kinetic Energy | 1798.94836027 | Eh |
| Virial Ratio | 2.00348392 | |
| Dispersion correction | -0.031151748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.78832 | 18.34014 | -1.44818 |
| y | -29.09308 | 28.24271 | -0.85037 |
| z | -17.37530 | 17.11703 | -0.25828 |
| μ [Debye] | 4.31886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21574674 | Eh |
| Final Single Point Energy | -1805.24689849 | |
| CPCM Dielectric | -0.03679695 | Eh |
| Nuclear Repulsion | 3121.62525238 | Eh |
| Dispersion correction | -0.031151748 | Eh |
Report data
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