GENERAL INFO
| Title: | flumiclorac-pentyl_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363913 |
| 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 | 1.721022 |
| F2 | C19 | 1.335789 |
| O3 | C15 | 1.202306 |
| O4 | C16 | 1.202682 |
| O5 | C20 | 1.344033 |
| O5 | C28 | 1.404051 |
| O6 | C29 | 1.315484 |
| O6 | C26 | 1.440950 |
| O7 | C29 | 1.204573 |
| N8 | C15 | 1.393455 |
| N8 | C16 | 1.393252 |
| N8 | C17 | 1.402754 |
| C9 | C10 | 1.528341 |
| C9 | C11 | 1.529516 |
| C9 | H31 | 1.090487 |
| C9 | H30 | 1.093421 |
| C10 | H32 | 1.093878 |
| C10 | C12 | 1.529498 |
| C10 | H33 | 1.090822 |
| C11 | H35 | 1.095193 |
| C11 | H34 | 1.092571 |
| C11 | C13 | 1.482910 |
| C12 | C14 | 1.483122 |
| C12 | H36 | 1.092627 |
| C12 | H37 | 1.094973 |
| C13 | C14 | 1.333482 |
| C13 | C15 | 1.483860 |
| C14 | C16 | 1.483235 |
| C17 | C18 | 1.388908 |
| C17 | C19 | 1.382357 |
| C18 | H38 | 1.081504 |
| C18 | C20 | 1.387086 |
| C19 | C22 | 1.378874 |
| C20 | C24 | 1.397721 |
| C21 | H39 | 1.094594 |
| C21 | C23 | 1.524518 |
| C21 | H40 | 1.094632 |
| C21 | C25 | 1.523915 |
| C22 | C24 | 1.382054 |
| C22 | H43 | 1.081898 |
| C23 | H42 | 1.094455 |
| C23 | C26 | 1.515026 |
| C23 | H41 | 1.094431 |
| C25 | H45 | 1.094269 |
| C25 | H44 | 1.093777 |
| C25 | C27 | 1.520904 |
| C26 | H46 | 1.090838 |
| C26 | H47 | 1.089442 |
| C27 | H50 | 1.091976 |
| C27 | H49 | 1.091115 |
| C27 | H48 | 1.091974 |
| C28 | C29 | 1.516608 |
| C28 | H52 | 1.091717 |
| C28 | H51 | 1.094912 |
Solvation input
| CPCM Dielectric | -0.03705315Eh |
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 | -1805.21618227 | Eh |
| Nuclear Repulsion | 3135.69775469 | Eh |
| Electronic Energy | -4940.91393696 | Eh |
| One Electron Energy | -8709.07051678 | Eh |
| Two Electron Energy | 3768.15657982 | Eh |
| Potential Energy | -3604.17589683 | Eh |
| Kinetic Energy | 1798.95971456 | Eh |
| Virial Ratio | 2.00347783 | |
| Dispersion correction | -0.032168373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.25608 | 30.58511 | -1.67097 |
| y | -33.15600 | 32.45263 | -0.70337 |
| z | -29.67982 | 28.65995 | -1.01986 |
| μ [Debye] | 5.28730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21618227 | Eh |
| Final Single Point Energy | -1805.24835064 | |
| CPCM Dielectric | -0.03705315 | Eh |
| Nuclear Repulsion | 3135.69775469 | Eh |
| Dispersion correction | -0.032168373 | Eh |
Report data
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