GENERAL INFO
| Title: | flumiclorac-pentyl_CONF310_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363797 |
| 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 | 1.721177 |
| F2 | C19 | 1.335146 |
| O3 | C15 | 1.205057 |
| O4 | C16 | 1.204321 |
| O5 | C28 | 1.408472 |
| O5 | C20 | 1.349270 |
| O6 | C26 | 1.443009 |
| O6 | C29 | 1.318654 |
| O7 | C29 | 1.205462 |
| N8 | C16 | 1.392812 |
| N8 | C15 | 1.391808 |
| N8 | C17 | 1.404368 |
| C9 | H30 | 1.094242 |
| C9 | H31 | 1.090889 |
| C9 | C10 | 1.529088 |
| C9 | C11 | 1.529965 |
| C10 | H32 | 1.094093 |
| C10 | C12 | 1.530098 |
| C10 | H33 | 1.090616 |
| C11 | H34 | 1.092986 |
| C11 | C13 | 1.482883 |
| C11 | H35 | 1.095054 |
| C12 | H37 | 1.095664 |
| C12 | C14 | 1.483335 |
| C12 | H36 | 1.093037 |
| C13 | C15 | 1.482946 |
| C13 | C14 | 1.334495 |
| C14 | C16 | 1.482658 |
| C17 | C19 | 1.382304 |
| C17 | C18 | 1.387768 |
| C18 | C20 | 1.388539 |
| C18 | H38 | 1.081981 |
| C19 | C22 | 1.378655 |
| C20 | C24 | 1.396703 |
| C21 | C23 | 1.524104 |
| C21 | H39 | 1.095301 |
| C21 | H40 | 1.094029 |
| C21 | C25 | 1.525753 |
| C22 | C24 | 1.382398 |
| C22 | H43 | 1.081764 |
| C23 | C26 | 1.517290 |
| C23 | H42 | 1.094754 |
| C23 | H41 | 1.093054 |
| C25 | H45 | 1.092796 |
| C25 | H44 | 1.094626 |
| C25 | C27 | 1.522153 |
| C26 | H46 | 1.089329 |
| C26 | H47 | 1.091366 |
| C27 | H50 | 1.092191 |
| C27 | H49 | 1.090673 |
| C27 | H48 | 1.091123 |
| C28 | H51 | 1.093195 |
| C28 | H52 | 1.091721 |
| C28 | C29 | 1.517773 |
Solvation input
| CPCM Dielectric | -0.04826089Eh |
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 | -1805.20406293 | Eh |
| Nuclear Repulsion | 3115.52339295 | Eh |
| Electronic Energy | -4920.72745588 | Eh |
| One Electron Energy | -8669.15685213 | Eh |
| Two Electron Energy | 3748.42939625 | Eh |
| Potential Energy | -3604.13479231 | Eh |
| Kinetic Energy | 1798.93072939 | Eh |
| Virial Ratio | 2.00348726 | |
| Dispersion correction | -0.031241508 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.97460 | 33.53343 | -2.44117 |
| y | -44.14177 | 41.46221 | -2.67956 |
| z | -23.55722 | 23.57628 | 0.01907 |
| μ [Debye] | 9.21369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20406293 | Eh |
| Final Single Point Energy | -1805.23530443 | |
| CPCM Dielectric | -0.04826089 | Eh |
| Nuclear Repulsion | 3115.52339295 | Eh |
| Dispersion correction | -0.031241508 | Eh |
Report data
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