GENERAL INFO
| Title: | flumiclorac-pentyl_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363819 |
| 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 | 1.721827 |
| F2 | C19 | 1.335490 |
| O3 | C15 | 1.204454 |
| O4 | C16 | 1.204559 |
| O5 | C28 | 1.406873 |
| O5 | C20 | 1.347489 |
| O6 | C26 | 1.444736 |
| O6 | C29 | 1.312919 |
| O7 | C29 | 1.207870 |
| N8 | C16 | 1.393012 |
| N8 | C15 | 1.393572 |
| N8 | C17 | 1.403071 |
| C9 | H30 | 1.093821 |
| C9 | C10 | 1.527656 |
| C9 | H31 | 1.090433 |
| C9 | C11 | 1.529516 |
| C10 | C12 | 1.529039 |
| C10 | H33 | 1.090447 |
| C10 | H32 | 1.093701 |
| C11 | C13 | 1.482793 |
| C11 | H35 | 1.094651 |
| C11 | H34 | 1.092369 |
| C12 | H36 | 1.092281 |
| C12 | C14 | 1.482319 |
| C12 | H37 | 1.095084 |
| C13 | C15 | 1.482002 |
| C13 | C14 | 1.333697 |
| C14 | C16 | 1.481470 |
| C17 | C19 | 1.382139 |
| C17 | C18 | 1.390038 |
| C18 | C20 | 1.386844 |
| C18 | H38 | 1.081497 |
| C19 | C22 | 1.379597 |
| C20 | C24 | 1.397703 |
| C21 | H40 | 1.093566 |
| C21 | C23 | 1.524364 |
| C21 | H39 | 1.093508 |
| C21 | C25 | 1.523447 |
| C22 | H43 | 1.081821 |
| C22 | C24 | 1.381632 |
| C23 | C26 | 1.513483 |
| C23 | H42 | 1.092959 |
| C23 | H41 | 1.094072 |
| C25 | C27 | 1.521587 |
| C25 | H45 | 1.094250 |
| C25 | H44 | 1.093134 |
| C26 | H46 | 1.089770 |
| C26 | H47 | 1.088631 |
| C27 | H48 | 1.090797 |
| C27 | H49 | 1.092171 |
| C27 | H50 | 1.092194 |
| C28 | H51 | 1.092546 |
| C28 | H52 | 1.093199 |
| C28 | C29 | 1.516018 |
Solvation input
| CPCM Dielectric | -0.04394498Eh |
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 | -1805.20432387 | Eh |
| Nuclear Repulsion | 3152.10656473 | Eh |
| Electronic Energy | -4957.31088860 | Eh |
| One Electron Energy | -8742.23507916 | Eh |
| Two Electron Energy | 3784.92419056 | Eh |
| Potential Energy | -3604.15314649 | Eh |
| Kinetic Energy | 1798.94882262 | Eh |
| Virial Ratio | 2.00347731 | |
| Dispersion correction | -0.032749295 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.72450 | 30.17881 | -1.54569 |
| y | -39.27676 | 38.17417 | -1.10259 |
| z | 2.06106 | -1.93041 | 0.13066 |
| μ [Debye] | 4.83740 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20432387 | Eh |
| Final Single Point Energy | -1805.23707316 | |
| CPCM Dielectric | -0.04394498 | Eh |
| Nuclear Repulsion | 3152.10656473 | Eh |
| Dispersion correction | -0.032749295 | Eh |
Report data
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