GENERAL INFO
| Title: | flumiclorac-pentyl_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364040 |
| 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 | 1.720930 |
| F2 | C19 | 1.334958 |
| O3 | C15 | 1.202121 |
| O4 | C16 | 1.202426 |
| O5 | C20 | 1.345887 |
| O5 | C28 | 1.405717 |
| O6 | C29 | 1.317184 |
| O6 | C26 | 1.439569 |
| O7 | C29 | 1.204169 |
| N8 | C16 | 1.392773 |
| N8 | C17 | 1.404035 |
| N8 | C15 | 1.394162 |
| C9 | H31 | 1.093728 |
| C9 | C11 | 1.529881 |
| C9 | C10 | 1.528470 |
| C9 | H30 | 1.090941 |
| C10 | H33 | 1.093648 |
| C10 | C12 | 1.530259 |
| C10 | H32 | 1.090983 |
| C11 | H35 | 1.092696 |
| C11 | C13 | 1.482964 |
| C11 | H34 | 1.094883 |
| C12 | H37 | 1.092790 |
| C12 | H36 | 1.095066 |
| C12 | C14 | 1.483495 |
| C13 | C15 | 1.483634 |
| C13 | C14 | 1.333511 |
| C14 | C16 | 1.483097 |
| C17 | C18 | 1.390104 |
| C17 | C19 | 1.382632 |
| C18 | C20 | 1.388255 |
| C18 | H38 | 1.081807 |
| C19 | C22 | 1.379379 |
| C20 | C24 | 1.397605 |
| C21 | C23 | 1.523186 |
| C21 | H40 | 1.094962 |
| C21 | H39 | 1.095363 |
| C21 | C25 | 1.523834 |
| C22 | C24 | 1.381858 |
| C22 | H43 | 1.081998 |
| C23 | C26 | 1.514110 |
| C23 | H42 | 1.092026 |
| C23 | H41 | 1.093754 |
| C25 | C27 | 1.520556 |
| C25 | H44 | 1.094237 |
| C25 | H45 | 1.094590 |
| C26 | H47 | 1.091028 |
| C26 | H46 | 1.089478 |
| C27 | H48 | 1.092116 |
| C27 | H49 | 1.091373 |
| C27 | H50 | 1.091978 |
| C28 | C29 | 1.517476 |
| C28 | H51 | 1.092725 |
| C28 | H52 | 1.093129 |
Solvation input
| CPCM Dielectric | -0.03602815Eh |
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 | -1805.21620721 | Eh |
| Nuclear Repulsion | 3040.44500875 | Eh |
| Electronic Energy | -4845.66121597 | Eh |
| One Electron Energy | -8519.51081222 | Eh |
| Two Electron Energy | 3673.84959626 | Eh |
| Potential Energy | -3604.17392981 | Eh |
| Kinetic Energy | 1798.95772260 | Eh |
| Virial Ratio | 2.00347895 | |
| Dispersion correction | -0.027232805 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.40691 | 19.06568 | -1.34123 |
| y | 20.31925 | -19.65598 | 0.66327 |
| z | -42.08191 | 41.30969 | -0.77223 |
| μ [Debye] | 4.27987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21620721 | Eh |
| Final Single Point Energy | -1805.24344002 | |
| CPCM Dielectric | -0.03602815 | Eh |
| Nuclear Repulsion | 3040.44500875 | Eh |
| Dispersion correction | -0.027232805 | Eh |
Report data
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