GENERAL INFO
| Title: | flumiclorac-pentyl_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364029 |
| 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 | 1.721485 |
| F2 | C19 | 1.334782 |
| O3 | C15 | 1.202633 |
| O4 | C16 | 1.201995 |
| O5 | C20 | 1.346074 |
| O5 | C28 | 1.406103 |
| O6 | C29 | 1.315569 |
| O6 | C26 | 1.441325 |
| O7 | C29 | 1.204538 |
| N8 | C16 | 1.394288 |
| N8 | C17 | 1.403702 |
| N8 | C15 | 1.393142 |
| C9 | C10 | 1.527778 |
| C9 | H30 | 1.090754 |
| C9 | C11 | 1.529370 |
| C9 | H31 | 1.093592 |
| C10 | C12 | 1.530089 |
| C10 | H32 | 1.090526 |
| C10 | H33 | 1.093616 |
| C11 | H35 | 1.092349 |
| C11 | C13 | 1.483151 |
| C11 | H34 | 1.094587 |
| C12 | H37 | 1.092565 |
| C12 | H36 | 1.094746 |
| C12 | C14 | 1.483014 |
| C13 | C15 | 1.482663 |
| C13 | C14 | 1.333485 |
| C14 | C16 | 1.483773 |
| C17 | C19 | 1.382886 |
| C17 | C18 | 1.389519 |
| C18 | H38 | 1.082216 |
| C18 | C20 | 1.387731 |
| C19 | C22 | 1.379560 |
| C20 | C24 | 1.396859 |
| C21 | H39 | 1.091598 |
| C21 | C25 | 1.525900 |
| C21 | C23 | 1.526755 |
| C21 | H40 | 1.093680 |
| C22 | H43 | 1.082032 |
| C22 | C24 | 1.381968 |
| C23 | C26 | 1.514444 |
| C23 | H41 | 1.093620 |
| C23 | H42 | 1.091593 |
| C25 | C27 | 1.521228 |
| C25 | H44 | 1.093355 |
| C25 | H45 | 1.093874 |
| C26 | H46 | 1.091188 |
| C26 | H47 | 1.089382 |
| C27 | H50 | 1.091838 |
| C27 | H48 | 1.090790 |
| C27 | H49 | 1.090900 |
| C28 | C29 | 1.518204 |
| C28 | H52 | 1.092724 |
| C28 | H51 | 1.092641 |
Solvation input
| CPCM Dielectric | -0.03699352Eh |
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 | -1805.21421964 | Eh |
| Nuclear Repulsion | 3120.06245035 | Eh |
| Electronic Energy | -4925.27666999 | Eh |
| One Electron Energy | -8678.73899541 | Eh |
| Two Electron Energy | 3753.46232542 | Eh |
| Potential Energy | -3604.17833177 | Eh |
| Kinetic Energy | 1798.96411212 | Eh |
| Virial Ratio | 2.00347428 | |
| Dispersion correction | -0.031099984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.79133 | 15.36144 | -1.42989 |
| y | -26.04445 | 25.21227 | -0.83218 |
| z | -19.85669 | 19.70795 | -0.14874 |
| μ [Debye] | 4.22217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21421964 | Eh |
| Final Single Point Energy | -1805.24531963 | |
| CPCM Dielectric | -0.03699352 | Eh |
| Nuclear Repulsion | 3120.06245035 | Eh |
| Dispersion correction | -0.031099984 | Eh |
Report data
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