GENERAL INFO
| Title: | flumiclorac-pentyl_CONF195_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363990 |
| 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 | 1.722081 |
| F2 | C19 | 1.335567 |
| O3 | C15 | 1.202221 |
| O4 | C16 | 1.203241 |
| O5 | C28 | 1.405968 |
| O5 | C20 | 1.345077 |
| O6 | C26 | 1.441220 |
| O6 | C29 | 1.314735 |
| O7 | C29 | 1.204937 |
| N8 | C15 | 1.393382 |
| N8 | C16 | 1.391837 |
| N8 | C17 | 1.403541 |
| C9 | C10 | 1.528160 |
| C9 | C11 | 1.529962 |
| C9 | H30 | 1.090907 |
| C9 | H31 | 1.093754 |
| C10 | H32 | 1.090935 |
| C10 | H33 | 1.093846 |
| C10 | C12 | 1.529562 |
| C11 | H34 | 1.094962 |
| C11 | H35 | 1.092661 |
| C11 | C13 | 1.482957 |
| C12 | H37 | 1.092666 |
| C12 | H36 | 1.094934 |
| C12 | C14 | 1.482782 |
| C13 | C15 | 1.483505 |
| C13 | C14 | 1.333640 |
| C14 | C16 | 1.483035 |
| C17 | C19 | 1.382246 |
| C17 | C18 | 1.388993 |
| C18 | C20 | 1.387395 |
| C18 | H38 | 1.082210 |
| C19 | C22 | 1.379361 |
| C20 | C24 | 1.397433 |
| C21 | H39 | 1.094327 |
| C21 | H40 | 1.093926 |
| C21 | C23 | 1.526762 |
| C21 | C25 | 1.528034 |
| C22 | H43 | 1.081945 |
| C22 | C24 | 1.382185 |
| C23 | C26 | 1.516567 |
| C23 | H41 | 1.092032 |
| C23 | H42 | 1.093318 |
| C25 | H45 | 1.093819 |
| C25 | C27 | 1.522091 |
| C25 | H44 | 1.093335 |
| C26 | H47 | 1.091556 |
| C26 | H46 | 1.088825 |
| C27 | H48 | 1.091445 |
| C27 | H50 | 1.091150 |
| C27 | H49 | 1.092175 |
| C28 | H51 | 1.092302 |
| C28 | C29 | 1.518178 |
| C28 | H52 | 1.094487 |
Solvation input
| CPCM Dielectric | -0.03572998Eh |
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 | -1805.21359629 | Eh |
| Nuclear Repulsion | 3111.87334613 | Eh |
| Electronic Energy | -4917.08694242 | Eh |
| One Electron Energy | -8661.80299318 | Eh |
| Two Electron Energy | 3744.71605077 | Eh |
| Potential Energy | -3604.16658693 | Eh |
| Kinetic Energy | 1798.95299064 | Eh |
| Virial Ratio | 2.00348014 | |
| Dispersion correction | -0.030065421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.18684 | 24.47599 | -1.71085 |
| y | -13.97308 | 13.44847 | -0.52462 |
| z | 35.72957 | -34.91440 | 0.81517 |
| μ [Debye] | 4.99820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21359629 | Eh |
| Final Single Point Energy | -1805.24366171 | |
| CPCM Dielectric | -0.03572998 | Eh |
| Nuclear Repulsion | 3111.87334613 | Eh |
| Dispersion correction | -0.030065421 | Eh |
Report data
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