GENERAL INFO
| Title: | flumiclorac-pentyl_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/288943 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721981 |
| F2 | C19 | 1.335949 |
| O3 | C15 | 1.202151 |
| O4 | C16 | 1.202702 |
| O5 | C28 | 1.404075 |
| O5 | C20 | 1.343999 |
| O6 | C26 | 1.440016 |
| O6 | C29 | 1.311776 |
| O7 | C29 | 1.205249 |
| N8 | C17 | 1.402703 |
| N8 | C15 | 1.393897 |
| N8 | C16 | 1.392689 |
| C9 | C11 | 1.530033 |
| C9 | C10 | 1.528031 |
| C9 | H31 | 1.093826 |
| C9 | H30 | 1.091006 |
| C10 | C12 | 1.529632 |
| C10 | H33 | 1.093810 |
| C10 | H32 | 1.090819 |
| C11 | C13 | 1.482901 |
| C11 | H34 | 1.094881 |
| C11 | H35 | 1.092703 |
| C12 | C14 | 1.483037 |
| C12 | H36 | 1.094966 |
| C12 | H37 | 1.092791 |
| C13 | C15 | 1.483115 |
| C13 | C14 | 1.333701 |
| C14 | C16 | 1.482933 |
| C17 | C18 | 1.389828 |
| C17 | C19 | 1.382975 |
| C18 | C20 | 1.387708 |
| C18 | H38 | 1.081801 |
| C19 | C22 | 1.378897 |
| C20 | C24 | 1.397727 |
| C21 | C25 | 1.525545 |
| C21 | C23 | 1.525243 |
| C21 | H39 | 1.094616 |
| C21 | H40 | 1.094066 |
| C22 | C24 | 1.382006 |
| C22 | H43 | 1.081939 |
| C23 | C26 | 1.510958 |
| C23 | H41 | 1.094170 |
| C23 | H42 | 1.093383 |
| C25 | C27 | 1.522095 |
| C25 | H45 | 1.094840 |
| C25 | H44 | 1.092614 |
| C26 | H47 | 1.092415 |
| C26 | H46 | 1.092176 |
| C27 | H50 | 1.092690 |
| C27 | H49 | 1.091081 |
| C27 | H48 | 1.091070 |
| C28 | C29 | 1.515345 |
| C28 | H52 | 1.095029 |
| C28 | H51 | 1.092190 |
Solvation input
| CPCM Dielectric | -0.03666159Eh |
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 | -1805.21668736 | Eh |
| Nuclear Repulsion | 3110.91446511 | Eh |
| Electronic Energy | -4916.13115247 | Eh |
| One Electron Energy | -8659.98814430 | Eh |
| Two Electron Energy | 3743.85699183 | Eh |
| Potential Energy | -3604.17744411 | Eh |
| Kinetic Energy | 1798.96075675 | Eh |
| Virial Ratio | 2.00347752 | |
| Dispersion correction | -0.030057985 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.32461 | 16.61833 | -1.70628 |
| y | -0.87439 | 0.63610 | -0.23829 |
| z | 33.19153 | -32.20436 | 0.98718 |
| μ [Debye] | 5.04705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21668736 | Eh |
| CPCM Dielectric | -0.03666159 | Eh |
| Nuclear Repulsion | 3110.91446511 | Eh |
| Dispersion correction | -0.030057985 | Eh |
Report data
This HTML file
