GENERAL INFO
| Title: | flumiclorac-pentyl_CONF303_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363799 |
| 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 | 1.720384 |
| F2 | C19 | 1.334807 |
| O3 | C15 | 1.204106 |
| O4 | C16 | 1.204862 |
| O5 | C28 | 1.408515 |
| O5 | C20 | 1.349417 |
| O6 | C29 | 1.317840 |
| O6 | C26 | 1.441640 |
| O7 | C29 | 1.205454 |
| N8 | C16 | 1.391585 |
| N8 | C15 | 1.392692 |
| N8 | C17 | 1.404132 |
| C9 | H30 | 1.090465 |
| C9 | C11 | 1.529124 |
| C9 | H31 | 1.093405 |
| C9 | C10 | 1.527588 |
| C10 | H32 | 1.090530 |
| C10 | H33 | 1.093463 |
| C10 | C12 | 1.529418 |
| C11 | C13 | 1.482847 |
| C11 | H35 | 1.092132 |
| C11 | H34 | 1.094647 |
| C12 | H37 | 1.092539 |
| C12 | H36 | 1.094640 |
| C12 | C14 | 1.482597 |
| C13 | C14 | 1.333982 |
| C13 | C15 | 1.482102 |
| C14 | C16 | 1.483022 |
| C17 | C19 | 1.382579 |
| C17 | C18 | 1.388191 |
| C18 | C20 | 1.387848 |
| C18 | H38 | 1.081676 |
| C19 | C22 | 1.379141 |
| C20 | C24 | 1.396278 |
| C21 | H40 | 1.095265 |
| C21 | H39 | 1.093753 |
| C21 | C23 | 1.524194 |
| C21 | C25 | 1.525006 |
| C22 | H43 | 1.081935 |
| C22 | C24 | 1.382018 |
| C23 | H42 | 1.092819 |
| C23 | C26 | 1.516890 |
| C23 | H41 | 1.094515 |
| C25 | C27 | 1.521709 |
| C25 | H44 | 1.092802 |
| C25 | H45 | 1.094701 |
| C26 | H47 | 1.088997 |
| C26 | H46 | 1.091073 |
| C27 | H48 | 1.090373 |
| C27 | H49 | 1.091186 |
| C27 | H50 | 1.092203 |
| C28 | H51 | 1.091862 |
| C28 | H52 | 1.092966 |
| C28 | C29 | 1.517502 |
Solvation input
| CPCM Dielectric | -0.04816831Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20398443 | Eh |
| Nuclear Repulsion | 3116.88441585 | Eh |
| Electronic Energy | -4922.08840028 | Eh |
| One Electron Energy | -8671.80625637 | Eh |
| Two Electron Energy | 3749.71785609 | Eh |
| Potential Energy | -3604.16617637 | Eh |
| Kinetic Energy | 1798.96219194 | Eh |
| Virial Ratio | 2.00346966 | |
| Dispersion correction | -0.031235098 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.23735 | 36.13662 | -2.10072 |
| y | -46.36348 | 44.31464 | -2.04884 |
| z | -15.71730 | 13.48936 | -2.22793 |
| μ [Debye] | 9.36489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20398443 | Eh |
| Final Single Point Energy | -1805.23521953 | |
| CPCM Dielectric | -0.04816831 | Eh |
| Nuclear Repulsion | 3116.88441585 | Eh |
| Dispersion correction | -0.031235098 | Eh |
Report data
This HTML file
