GENERAL INFO
| Title: | flumiclorac-pentyl_CONF153_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364014 |
| 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 | 1.722225 |
| F2 | C19 | 1.335318 |
| O3 | C15 | 1.202671 |
| O4 | C16 | 1.201784 |
| O5 | C20 | 1.344446 |
| O5 | C28 | 1.403527 |
| O6 | C26 | 1.441293 |
| O6 | C29 | 1.316757 |
| O7 | C29 | 1.203444 |
| N8 | C15 | 1.394591 |
| N8 | C16 | 1.395418 |
| N8 | C17 | 1.402724 |
| C9 | C11 | 1.529596 |
| C9 | C10 | 1.527814 |
| C9 | H30 | 1.090960 |
| C9 | H31 | 1.093913 |
| C10 | H33 | 1.094128 |
| C10 | H32 | 1.090903 |
| C10 | C12 | 1.529736 |
| C11 | H34 | 1.095182 |
| C11 | C13 | 1.482601 |
| C11 | H35 | 1.092579 |
| C12 | H37 | 1.092593 |
| C12 | C14 | 1.483091 |
| C12 | H36 | 1.094931 |
| C13 | C14 | 1.333412 |
| C13 | C15 | 1.482536 |
| C14 | C16 | 1.482605 |
| C17 | C18 | 1.389584 |
| C17 | C19 | 1.382929 |
| C18 | C20 | 1.386626 |
| C18 | H38 | 1.080691 |
| C19 | C22 | 1.379839 |
| C20 | C24 | 1.397451 |
| C21 | C25 | 1.523882 |
| C21 | C23 | 1.525880 |
| C21 | H40 | 1.095386 |
| C21 | H39 | 1.094407 |
| C22 | H43 | 1.082015 |
| C22 | C24 | 1.382223 |
| C23 | C26 | 1.515535 |
| C23 | H41 | 1.093421 |
| C23 | H42 | 1.094487 |
| C25 | H45 | 1.092751 |
| C25 | C27 | 1.520325 |
| C25 | H44 | 1.094370 |
| C26 | H46 | 1.089592 |
| C26 | H47 | 1.089904 |
| C27 | H50 | 1.091460 |
| C27 | H48 | 1.092408 |
| C27 | H49 | 1.091023 |
| C28 | H51 | 1.092932 |
| C28 | H52 | 1.095059 |
| C28 | C29 | 1.515990 |
Solvation input
| CPCM Dielectric | -0.03919893Eh |
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 | -1805.21590152 | Eh |
| Nuclear Repulsion | 3113.65251661 | Eh |
| Electronic Energy | -4918.86841813 | Eh |
| One Electron Energy | -8665.50086807 | Eh |
| Two Electron Energy | 3746.63244994 | Eh |
| Potential Energy | -3604.16111573 | Eh |
| Kinetic Energy | 1798.94521422 | Eh |
| Virial Ratio | 2.00348576 | |
| Dispersion correction | -0.031291048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.20463 | 30.52865 | -1.67598 |
| y | -47.91456 | 45.45517 | -2.45939 |
| z | -7.85587 | 5.91551 | -1.94035 |
| μ [Debye] | 9.03054 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21590152 | Eh |
| Final Single Point Energy | -1805.24719256 | |
| CPCM Dielectric | -0.03919893 | Eh |
| Nuclear Repulsion | 3113.65251661 | Eh |
| Dispersion correction | -0.031291048 | Eh |
Report data
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