GENERAL INFO
| Title: | flumiclorac-pentyl_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363853 |
| 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 | 1.721008 |
| F2 | C19 | 1.334512 |
| O3 | C15 | 1.201990 |
| O4 | C16 | 1.202519 |
| O5 | C28 | 1.404727 |
| O5 | C20 | 1.345802 |
| O6 | C26 | 1.439670 |
| O6 | C29 | 1.320124 |
| O7 | C29 | 1.202357 |
| N8 | C16 | 1.393887 |
| N8 | C15 | 1.394703 |
| N8 | C17 | 1.404518 |
| C9 | H30 | 1.093785 |
| C9 | C10 | 1.528116 |
| C9 | C11 | 1.530030 |
| C9 | H31 | 1.090936 |
| C10 | C12 | 1.530358 |
| C10 | H33 | 1.090915 |
| C10 | H32 | 1.094275 |
| C11 | H35 | 1.095071 |
| C11 | H34 | 1.092795 |
| C11 | C13 | 1.482955 |
| C12 | H36 | 1.092734 |
| C12 | C14 | 1.483683 |
| C12 | H37 | 1.094775 |
| C13 | C15 | 1.483578 |
| C13 | C14 | 1.333687 |
| C14 | C16 | 1.483902 |
| C17 | C18 | 1.389515 |
| C17 | C19 | 1.381996 |
| C18 | C20 | 1.387296 |
| C18 | H38 | 1.080881 |
| C19 | C22 | 1.379966 |
| C20 | C24 | 1.397335 |
| C21 | C23 | 1.523020 |
| C21 | H40 | 1.095080 |
| C21 | H39 | 1.094893 |
| C21 | C25 | 1.523331 |
| C22 | C24 | 1.381604 |
| C22 | H43 | 1.081997 |
| C23 | H41 | 1.094238 |
| C23 | C26 | 1.517189 |
| C23 | H42 | 1.094539 |
| C25 | H45 | 1.094697 |
| C25 | C27 | 1.520186 |
| C25 | H44 | 1.094820 |
| C26 | H47 | 1.089590 |
| C26 | H46 | 1.091347 |
| C27 | H49 | 1.091808 |
| C27 | H48 | 1.091916 |
| C27 | H50 | 1.091440 |
| C28 | H52 | 1.093999 |
| C28 | H51 | 1.092236 |
| C28 | C29 | 1.518835 |
Solvation input
| CPCM Dielectric | -0.03946768Eh |
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 | -1805.21500464 | Eh |
| Nuclear Repulsion | 3109.64378279 | Eh |
| Electronic Energy | -4914.85878743 | Eh |
| One Electron Energy | -8656.91910195 | Eh |
| Two Electron Energy | 3742.06031452 | Eh |
| Potential Energy | -3604.16519297 | Eh |
| Kinetic Energy | 1798.95018833 | Eh |
| Virial Ratio | 2.00348248 | |
| Dispersion correction | -0.031107983 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.53777 | 32.80742 | -1.73035 |
| y | -36.59637 | 35.93218 | -0.66418 |
| z | -42.64802 | 39.62148 | -3.02654 |
| μ [Debye] | 9.02077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21500464 | Eh |
| Final Single Point Energy | -1805.24611263 | |
| CPCM Dielectric | -0.03946768 | Eh |
| Nuclear Repulsion | 3109.64378279 | Eh |
| Dispersion correction | -0.031107983 | Eh |
Report data
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