GENERAL INFO
| Title: | flumiclorac-pentyl_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363772 |
| 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 | 1.721600 |
| F2 | C19 | 1.335734 |
| O3 | C15 | 1.204067 |
| O4 | C16 | 1.204478 |
| O5 | C28 | 1.407891 |
| O5 | C20 | 1.348244 |
| O6 | C29 | 1.311896 |
| O6 | C26 | 1.441913 |
| O7 | C29 | 1.207735 |
| N8 | C17 | 1.403539 |
| N8 | C15 | 1.393129 |
| N8 | C16 | 1.393253 |
| C9 | H31 | 1.090440 |
| C9 | H30 | 1.093518 |
| C9 | C11 | 1.529621 |
| C9 | C10 | 1.527967 |
| C10 | C12 | 1.529385 |
| C10 | H33 | 1.090453 |
| C10 | H32 | 1.093517 |
| C11 | C13 | 1.482651 |
| C11 | H34 | 1.092209 |
| C11 | H35 | 1.094625 |
| C12 | C14 | 1.482626 |
| C12 | H36 | 1.092229 |
| C12 | H37 | 1.094650 |
| C13 | C14 | 1.333695 |
| C13 | C15 | 1.481820 |
| C14 | C16 | 1.481109 |
| C17 | C18 | 1.389113 |
| C17 | C19 | 1.383428 |
| C18 | H38 | 1.082154 |
| C18 | C20 | 1.388159 |
| C19 | C22 | 1.378431 |
| C20 | C24 | 1.396543 |
| C21 | C23 | 1.523200 |
| C21 | C25 | 1.522770 |
| C21 | H40 | 1.093435 |
| C21 | H39 | 1.094538 |
| C22 | C24 | 1.382309 |
| C22 | H43 | 1.081745 |
| C23 | C26 | 1.511012 |
| C23 | H42 | 1.093986 |
| C23 | H41 | 1.094048 |
| C25 | C27 | 1.520819 |
| C25 | H45 | 1.094248 |
| C25 | H44 | 1.094114 |
| C26 | H46 | 1.091556 |
| C26 | H47 | 1.092365 |
| C27 | H49 | 1.091771 |
| C27 | H48 | 1.090769 |
| C27 | H50 | 1.091968 |
| C28 | C29 | 1.515835 |
| C28 | H51 | 1.092047 |
| C28 | H52 | 1.093604 |
Solvation input
| CPCM Dielectric | -0.04381720Eh |
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 | -1805.20618914 | Eh |
| Nuclear Repulsion | 3137.76582376 | Eh |
| Electronic Energy | -4942.97201290 | Eh |
| One Electron Energy | -8714.03797400 | Eh |
| Two Electron Energy | 3771.06596110 | Eh |
| Potential Energy | -3604.16201829 | Eh |
| Kinetic Energy | 1798.95582915 | Eh |
| Virial Ratio | 2.00347444 | |
| Dispersion correction | -0.031347526 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.63104 | 18.94341 | -1.68764 |
| y | 19.31680 | -18.91090 | 0.40590 |
| z | 21.82678 | -21.00137 | 0.82541 |
| μ [Debye] | 4.88540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20618914 | Eh |
| Final Single Point Energy | -1805.23753667 | |
| CPCM Dielectric | -0.0438172 | Eh |
| Nuclear Repulsion | 3137.76582376 | Eh |
| Dispersion correction | -0.031347526 | Eh |
Report data
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