GENERAL INFO
| Title: | flumiclorac-pentyl_CONF285_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363952 |
| 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 | 1.721712 |
| F2 | C19 | 1.335230 |
| O3 | C15 | 1.202253 |
| O4 | C16 | 1.202373 |
| O5 | C28 | 1.404018 |
| O5 | C20 | 1.343758 |
| O6 | C26 | 1.440419 |
| O6 | C29 | 1.313108 |
| O7 | C29 | 1.205460 |
| N8 | C16 | 1.392463 |
| N8 | C17 | 1.403439 |
| N8 | C15 | 1.394384 |
| C9 | C10 | 1.528245 |
| C9 | H30 | 1.090870 |
| C9 | H31 | 1.093896 |
| C9 | C11 | 1.530064 |
| C10 | H33 | 1.093863 |
| C10 | H32 | 1.091055 |
| C10 | C12 | 1.529813 |
| C11 | C13 | 1.483506 |
| C11 | H34 | 1.095011 |
| C11 | H35 | 1.092710 |
| C12 | C14 | 1.482952 |
| C12 | H37 | 1.092589 |
| C12 | H36 | 1.094838 |
| C13 | C14 | 1.333649 |
| C13 | C15 | 1.483756 |
| C14 | C16 | 1.482948 |
| C17 | C19 | 1.382583 |
| C17 | C18 | 1.390357 |
| C18 | C20 | 1.387664 |
| C18 | H38 | 1.081980 |
| C19 | C22 | 1.379429 |
| C20 | C24 | 1.398234 |
| C21 | H39 | 1.094389 |
| C21 | C25 | 1.524755 |
| C21 | H40 | 1.094411 |
| C21 | C23 | 1.525896 |
| C22 | H43 | 1.081993 |
| C22 | C24 | 1.381533 |
| C23 | H42 | 1.093401 |
| C23 | H41 | 1.094050 |
| C23 | C26 | 1.510785 |
| C25 | H44 | 1.094150 |
| C25 | H45 | 1.094896 |
| C25 | C27 | 1.521301 |
| C26 | H47 | 1.092086 |
| C26 | H46 | 1.092116 |
| C27 | H50 | 1.090733 |
| C27 | H49 | 1.091510 |
| C27 | H48 | 1.092177 |
| C28 | H51 | 1.092746 |
| C28 | C29 | 1.514907 |
| C28 | H52 | 1.094241 |
Solvation input
| CPCM Dielectric | -0.03708377Eh |
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 | -1805.21739595 | Eh |
| Nuclear Repulsion | 3074.24698675 | Eh |
| Electronic Energy | -4879.46438269 | Eh |
| One Electron Energy | -8586.67777069 | Eh |
| Two Electron Energy | 3707.21338799 | Eh |
| Potential Energy | -3604.16893987 | Eh |
| Kinetic Energy | 1798.95154392 | Eh |
| Virial Ratio | 2.00348306 | |
| Dispersion correction | -0.028362609 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.01612 | 18.57383 | -1.44229 |
| y | -14.77972 | 14.14765 | -0.63207 |
| z | 34.30017 | -33.43752 | 0.86265 |
| μ [Debye] | 4.56384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21739595 | Eh |
| Final Single Point Energy | -1805.24575856 | |
| CPCM Dielectric | -0.03708377 | Eh |
| Nuclear Repulsion | 3074.24698675 | Eh |
| Dispersion correction | -0.028362609 | Eh |
Report data
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