GENERAL INFO
| Title: | flumiclorac-pentyl_CONF193_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363817 |
| 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 | 1.721198 |
| F2 | C19 | 1.335517 |
| O3 | C15 | 1.204478 |
| O4 | C16 | 1.204274 |
| O5 | C28 | 1.405610 |
| O5 | C20 | 1.347903 |
| O6 | C29 | 1.318230 |
| O6 | C26 | 1.443174 |
| O7 | C29 | 1.205081 |
| N8 | C16 | 1.392743 |
| N8 | C15 | 1.392071 |
| N8 | C17 | 1.403179 |
| C9 | C10 | 1.528025 |
| C9 | H31 | 1.090360 |
| C9 | H30 | 1.093837 |
| C9 | C11 | 1.530023 |
| C10 | H32 | 1.093412 |
| C10 | H33 | 1.090450 |
| C10 | C12 | 1.528997 |
| C11 | C13 | 1.482880 |
| C11 | H35 | 1.094501 |
| C11 | H34 | 1.092224 |
| C12 | H37 | 1.095259 |
| C12 | C14 | 1.481870 |
| C12 | H36 | 1.092154 |
| C13 | C15 | 1.482179 |
| C13 | C14 | 1.333378 |
| C14 | C16 | 1.481477 |
| C17 | C18 | 1.389597 |
| C17 | C19 | 1.382507 |
| C18 | H38 | 1.081859 |
| C18 | C20 | 1.387902 |
| C19 | C22 | 1.378469 |
| C20 | C24 | 1.397700 |
| C21 | H39 | 1.094370 |
| C21 | H40 | 1.093899 |
| C21 | C23 | 1.524455 |
| C21 | C25 | 1.526024 |
| C22 | H43 | 1.081660 |
| C22 | C24 | 1.381869 |
| C23 | C26 | 1.514253 |
| C23 | H41 | 1.092645 |
| C23 | H42 | 1.094057 |
| C25 | H45 | 1.092756 |
| C25 | C27 | 1.522303 |
| C25 | H44 | 1.094277 |
| C26 | H47 | 1.090500 |
| C26 | H46 | 1.089427 |
| C27 | H49 | 1.092120 |
| C27 | H48 | 1.091270 |
| C27 | H50 | 1.091482 |
| C28 | H51 | 1.094424 |
| C28 | H52 | 1.091769 |
| C28 | C29 | 1.513856 |
Solvation input
| CPCM Dielectric | -0.04862693Eh |
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 | -1805.20590241 | Eh |
| Nuclear Repulsion | 3090.45184903 | Eh |
| Electronic Energy | -4895.65775144 | Eh |
| One Electron Energy | -8619.14447689 | Eh |
| Two Electron Energy | 3723.48672545 | Eh |
| Potential Energy | -3604.16131208 | Eh |
| Kinetic Energy | 1798.95540967 | Eh |
| Virial Ratio | 2.00347451 | |
| Dispersion correction | -0.030610617 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.73018 | 29.70353 | -2.02665 |
| y | -48.64981 | 45.58003 | -3.06978 |
| z | -17.43210 | 17.53177 | 0.09967 |
| μ [Debye] | 9.35326 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20590241 | Eh |
| Final Single Point Energy | -1805.23651303 | |
| CPCM Dielectric | -0.04862693 | Eh |
| Nuclear Repulsion | 3090.45184903 | Eh |
| Dispersion correction | -0.030610617 | Eh |
Report data
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