GENERAL INFO
| Title: | flumiclorac-pentyl_CONF566_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363883 |
| 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 | 1.720986 |
| F2 | C19 | 1.335364 |
| O3 | C15 | 1.202082 |
| O4 | C16 | 1.202890 |
| O5 | C28 | 1.402416 |
| O5 | C20 | 1.344805 |
| O6 | C29 | 1.318693 |
| O6 | C26 | 1.440768 |
| O7 | C29 | 1.202026 |
| N8 | C16 | 1.392782 |
| N8 | C15 | 1.393439 |
| N8 | C17 | 1.404132 |
| C9 | H30 | 1.093757 |
| C9 | C11 | 1.530507 |
| C9 | H31 | 1.091003 |
| C9 | C10 | 1.528800 |
| C10 | H33 | 1.090921 |
| C10 | H32 | 1.093686 |
| C10 | C12 | 1.529382 |
| C11 | H34 | 1.092724 |
| C11 | C13 | 1.483300 |
| C11 | H35 | 1.094976 |
| C12 | H36 | 1.092553 |
| C12 | H37 | 1.095810 |
| C12 | C14 | 1.483170 |
| C13 | C15 | 1.484853 |
| C13 | C14 | 1.333510 |
| C14 | C16 | 1.482811 |
| C17 | C19 | 1.382158 |
| C17 | C18 | 1.389762 |
| C18 | C20 | 1.387744 |
| C18 | H38 | 1.081908 |
| C19 | C22 | 1.379185 |
| C20 | C24 | 1.397984 |
| C21 | H40 | 1.094653 |
| C21 | C23 | 1.525954 |
| C21 | H39 | 1.093121 |
| C21 | C25 | 1.525160 |
| C22 | H43 | 1.082088 |
| C22 | C24 | 1.381664 |
| C23 | H41 | 1.093914 |
| C23 | H42 | 1.093461 |
| C23 | C26 | 1.513865 |
| C25 | H45 | 1.094648 |
| C25 | H44 | 1.093740 |
| C25 | C27 | 1.521435 |
| C26 | H46 | 1.090363 |
| C26 | H47 | 1.091380 |
| C27 | H49 | 1.091176 |
| C27 | H50 | 1.091241 |
| C27 | H48 | 1.092368 |
| C28 | H51 | 1.092412 |
| C28 | H52 | 1.094506 |
| C28 | C29 | 1.516160 |
Solvation input
| CPCM Dielectric | -0.04045822Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.21473439 | Eh |
| Nuclear Repulsion | 3062.28050568 | Eh |
| Electronic Energy | -4867.49524007 | Eh |
| One Electron Energy | -8562.96143202 | Eh |
| Two Electron Energy | 3695.46619194 | Eh |
| Potential Energy | -3604.16681938 | Eh |
| Kinetic Energy | 1798.95208499 | Eh |
| Virial Ratio | 2.00348128 | |
| Dispersion correction | -0.028953390 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.10042 | 28.54836 | -1.55205 |
| y | -46.80156 | 44.95128 | -1.85028 |
| z | -33.77036 | 31.17186 | -2.59850 |
| μ [Debye] | 9.01696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21473439 | Eh |
| Final Single Point Energy | -1805.24368778 | |
| CPCM Dielectric | -0.04045822 | Eh |
| Nuclear Repulsion | 3062.28050568 | Eh |
| Dispersion correction | -0.028953390 | Eh |
Report data
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