GENERAL INFO
| Title: | flumiclorac-pentyl_CONF198_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363816 |
| 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 | 1.721043 |
| F2 | C19 | 1.335963 |
| O3 | C15 | 1.204575 |
| O4 | C16 | 1.204368 |
| O5 | C28 | 1.405303 |
| O5 | C20 | 1.347773 |
| O6 | C26 | 1.442830 |
| O6 | C29 | 1.317797 |
| O7 | C29 | 1.205251 |
| N8 | C16 | 1.392616 |
| N8 | C15 | 1.392447 |
| N8 | C17 | 1.403156 |
| C9 | H31 | 1.093466 |
| C9 | C11 | 1.529217 |
| C9 | H30 | 1.090316 |
| C9 | C10 | 1.528569 |
| C10 | C12 | 1.529284 |
| C10 | H32 | 1.090459 |
| C10 | H33 | 1.093962 |
| C11 | C13 | 1.482356 |
| C11 | H35 | 1.092329 |
| C11 | H34 | 1.095199 |
| C12 | H37 | 1.092364 |
| C12 | H36 | 1.094566 |
| C12 | C14 | 1.483102 |
| C13 | C15 | 1.482464 |
| C13 | C14 | 1.333401 |
| C14 | C16 | 1.481593 |
| C17 | C19 | 1.382573 |
| C17 | C18 | 1.389454 |
| C18 | C20 | 1.387970 |
| C18 | H38 | 1.081840 |
| C19 | C22 | 1.378509 |
| C20 | C24 | 1.397604 |
| C21 | C25 | 1.525871 |
| C21 | C23 | 1.524892 |
| C21 | H40 | 1.094358 |
| C21 | H39 | 1.093916 |
| C22 | H43 | 1.081808 |
| C22 | C24 | 1.381914 |
| C23 | H42 | 1.092955 |
| C23 | H41 | 1.094062 |
| C23 | C26 | 1.515069 |
| C25 | C27 | 1.522391 |
| C25 | H44 | 1.092754 |
| C25 | H45 | 1.094234 |
| C26 | H47 | 1.089508 |
| C26 | H46 | 1.090539 |
| C27 | H50 | 1.091346 |
| C27 | H49 | 1.092297 |
| C27 | H48 | 1.091480 |
| C28 | H51 | 1.091794 |
| C28 | H52 | 1.094156 |
| C28 | C29 | 1.514195 |
Solvation input
| CPCM Dielectric | -0.04867493Eh |
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 | -1805.20595901 | Eh |
| Nuclear Repulsion | 3088.87103506 | Eh |
| Electronic Energy | -4894.07699407 | Eh |
| One Electron Energy | -8616.01629401 | Eh |
| Two Electron Energy | 3721.93929994 | Eh |
| Potential Energy | -3604.15428652 | Eh |
| Kinetic Energy | 1798.94832750 | Eh |
| Virial Ratio | 2.00347849 | |
| Dispersion correction | -0.030517905 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.47509 | 29.75714 | -1.71795 |
| y | -46.88008 | 44.56715 | -2.31293 |
| z | -20.95475 | 18.69633 | -2.25842 |
| μ [Debye] | 9.30502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20595901 | Eh |
| Final Single Point Energy | -1805.23647692 | |
| CPCM Dielectric | -0.04867493 | Eh |
| Nuclear Repulsion | 3088.87103506 | Eh |
| Dispersion correction | -0.030517905 | Eh |
Report data
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