GENERAL INFO
| Title: | flumiclorac-pentyl_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363767 |
| 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 | 1.721098 |
| F2 | C19 | 1.335282 |
| O3 | C15 | 1.204041 |
| O4 | C16 | 1.204476 |
| O5 | C20 | 1.348526 |
| O5 | C28 | 1.405682 |
| O6 | C29 | 1.316934 |
| O6 | C26 | 1.442575 |
| O7 | C29 | 1.204900 |
| N8 | C16 | 1.392467 |
| N8 | C15 | 1.393258 |
| N8 | C17 | 1.404572 |
| C9 | C10 | 1.527959 |
| C9 | C11 | 1.529401 |
| C9 | H31 | 1.090246 |
| C9 | H30 | 1.093324 |
| C10 | C12 | 1.529884 |
| C10 | H33 | 1.090429 |
| C10 | H32 | 1.093055 |
| C11 | H35 | 1.094848 |
| C11 | H34 | 1.092196 |
| C11 | C13 | 1.482226 |
| C12 | H36 | 1.092391 |
| C12 | H37 | 1.094561 |
| C12 | C14 | 1.482675 |
| C13 | C15 | 1.482404 |
| C13 | C14 | 1.333319 |
| C14 | C16 | 1.482564 |
| C17 | C18 | 1.388532 |
| C17 | C19 | 1.383020 |
| C18 | C20 | 1.388691 |
| C18 | H38 | 1.082372 |
| C19 | C22 | 1.378320 |
| C20 | C24 | 1.397050 |
| C21 | C25 | 1.522041 |
| C21 | H39 | 1.094331 |
| C21 | H40 | 1.095180 |
| C21 | C23 | 1.522533 |
| C22 | C24 | 1.381646 |
| C22 | H43 | 1.081893 |
| C23 | C26 | 1.516094 |
| C23 | H42 | 1.093883 |
| C23 | H41 | 1.092764 |
| C25 | C27 | 1.519888 |
| C25 | H44 | 1.094774 |
| C25 | H45 | 1.093829 |
| C26 | H47 | 1.091066 |
| C26 | H46 | 1.088943 |
| C27 | H49 | 1.091806 |
| C27 | H50 | 1.090418 |
| C27 | H48 | 1.091630 |
| C28 | C29 | 1.514484 |
| C28 | H52 | 1.091662 |
| C28 | H51 | 1.093489 |
Solvation input
| CPCM Dielectric | -0.04933004Eh |
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 | -1805.20626853 | Eh |
| Nuclear Repulsion | 3122.58120482 | Eh |
| Electronic Energy | -4927.78747335 | Eh |
| One Electron Energy | -8683.21680750 | Eh |
| Two Electron Energy | 3755.42933415 | Eh |
| Potential Energy | -3604.17761908 | Eh |
| Kinetic Energy | 1798.97135055 | Eh |
| Virial Ratio | 2.00346582 | |
| Dispersion correction | -0.032002448 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.95056 | 30.88226 | -2.06830 |
| y | -38.07046 | 35.30166 | -2.76880 |
| z | -31.66997 | 30.68023 | -0.98974 |
| μ [Debye] | 9.13765 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20626853 | Eh |
| Final Single Point Energy | -1805.23827098 | |
| CPCM Dielectric | -0.04933004 | Eh |
| Nuclear Repulsion | 3122.58120482 | Eh |
| Dispersion correction | -0.032002448 | Eh |
Report data
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