GENERAL INFO
| Title: | flumiclorac-pentyl_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364028 |
| 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 | 1.721526 |
| F2 | C19 | 1.335308 |
| O3 | C15 | 1.202775 |
| O4 | C16 | 1.202299 |
| O5 | C20 | 1.344019 |
| O5 | C28 | 1.401380 |
| O6 | C29 | 1.319179 |
| O6 | C26 | 1.440395 |
| O7 | C29 | 1.202487 |
| N8 | C16 | 1.393225 |
| N8 | C15 | 1.393498 |
| N8 | C17 | 1.404032 |
| C9 | C10 | 1.526722 |
| C9 | C11 | 1.529440 |
| C9 | H31 | 1.090795 |
| C9 | H30 | 1.092968 |
| C10 | C12 | 1.529197 |
| C10 | H33 | 1.089962 |
| C10 | H32 | 1.093014 |
| C11 | H35 | 1.094301 |
| C11 | H34 | 1.091835 |
| C11 | C13 | 1.482425 |
| C12 | H36 | 1.092468 |
| C12 | H37 | 1.094775 |
| C12 | C14 | 1.482887 |
| C13 | C15 | 1.483612 |
| C13 | C14 | 1.332955 |
| C14 | C16 | 1.483294 |
| C17 | C19 | 1.383119 |
| C17 | C18 | 1.389919 |
| C18 | C20 | 1.388308 |
| C18 | H38 | 1.082022 |
| C19 | C22 | 1.378503 |
| C20 | C24 | 1.397865 |
| C21 | H39 | 1.094774 |
| C21 | C23 | 1.523385 |
| C21 | H40 | 1.095425 |
| C21 | C25 | 1.523296 |
| C22 | C24 | 1.381482 |
| C22 | H43 | 1.082026 |
| C23 | C26 | 1.514320 |
| C23 | H41 | 1.094513 |
| C23 | H42 | 1.094034 |
| C25 | H44 | 1.093603 |
| C25 | H45 | 1.094182 |
| C25 | C27 | 1.520398 |
| C26 | H47 | 1.090003 |
| C26 | H46 | 1.089887 |
| C27 | H48 | 1.090840 |
| C27 | H49 | 1.091728 |
| C27 | H50 | 1.090967 |
| C28 | C29 | 1.513655 |
| C28 | H51 | 1.095698 |
| C28 | H52 | 1.091599 |
Solvation input
| CPCM Dielectric | -0.04000241Eh |
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 | -1805.21674840 | Eh |
| Nuclear Repulsion | 3080.24269131 | Eh |
| Electronic Energy | -4885.45943971 | Eh |
| One Electron Energy | -8598.84571167 | Eh |
| Two Electron Energy | 3713.38627197 | Eh |
| Potential Energy | -3604.19297788 | Eh |
| Kinetic Energy | 1798.97622948 | Eh |
| Virial Ratio | 2.00346893 | |
| Dispersion correction | -0.030271455 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.94153 | 28.28631 | -1.65522 |
| y | -40.14929 | 37.27281 | -2.87648 |
| z | -33.38432 | 32.44613 | -0.93819 |
| μ [Debye] | 8.76611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2167484 | Eh |
| Final Single Point Energy | -1805.24701985 | |
| CPCM Dielectric | -0.04000241 | Eh |
| Nuclear Repulsion | 3080.24269131 | Eh |
| Dispersion correction | -0.030271455 | Eh |
Report data
This HTML file
