GENERAL INFO
| Title: | flumiclorac-pentyl_CONF206_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363981 |
| 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 | 1.721517 |
| F2 | C19 | 1.335215 |
| O3 | C15 | 1.202816 |
| O4 | C16 | 1.202006 |
| O5 | C28 | 1.404478 |
| O5 | C20 | 1.344258 |
| O6 | C29 | 1.313835 |
| O6 | C26 | 1.440976 |
| O7 | C29 | 1.205237 |
| N8 | C17 | 1.403304 |
| N8 | C16 | 1.393742 |
| N8 | C15 | 1.393590 |
| C9 | H31 | 1.090791 |
| C9 | H30 | 1.093716 |
| C9 | C10 | 1.527680 |
| C9 | C11 | 1.530197 |
| C10 | H33 | 1.090778 |
| C10 | H32 | 1.093705 |
| C10 | C12 | 1.529813 |
| C11 | H35 | 1.094639 |
| C11 | H34 | 1.092703 |
| C11 | C13 | 1.483388 |
| C12 | H37 | 1.094737 |
| C12 | C14 | 1.483348 |
| C12 | H36 | 1.092672 |
| C13 | C15 | 1.483699 |
| C13 | C14 | 1.333497 |
| C14 | C16 | 1.484082 |
| C17 | C18 | 1.389290 |
| C17 | C19 | 1.382748 |
| C18 | H38 | 1.082115 |
| C18 | C20 | 1.387143 |
| C19 | C22 | 1.379194 |
| C20 | C24 | 1.397273 |
| C21 | C23 | 1.523430 |
| C21 | C25 | 1.523335 |
| C21 | H39 | 1.094189 |
| C21 | H40 | 1.095541 |
| C22 | H43 | 1.081983 |
| C22 | C24 | 1.382062 |
| C23 | H41 | 1.093182 |
| C23 | C26 | 1.513572 |
| C23 | H42 | 1.094799 |
| C25 | H44 | 1.094426 |
| C25 | H45 | 1.094408 |
| C25 | C27 | 1.520610 |
| C26 | H46 | 1.089475 |
| C26 | H47 | 1.090809 |
| C27 | H49 | 1.091970 |
| C27 | H50 | 1.091090 |
| C27 | H48 | 1.091910 |
| C28 | H52 | 1.091658 |
| C28 | H51 | 1.094652 |
| C28 | C29 | 1.517063 |
Solvation input
| CPCM Dielectric | -0.03607999Eh |
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 | -1805.21671857 | Eh |
| Nuclear Repulsion | 2989.59786991 | Eh |
| Electronic Energy | -4794.81458848 | Eh |
| One Electron Energy | -8417.56752678 | Eh |
| Two Electron Energy | 3622.75293831 | Eh |
| Potential Energy | -3604.17627020 | Eh |
| Kinetic Energy | 1798.95955163 | Eh |
| Virial Ratio | 2.00347821 | |
| Dispersion correction | -0.026290769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.03032 | 0.39324 | -1.63708 |
| y | -39.24316 | 38.21177 | -1.03139 |
| z | -23.96105 | 23.56109 | -0.39995 |
| μ [Debye] | 5.02205 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21671857 | Eh |
| Final Single Point Energy | -1805.24300934 | |
| CPCM Dielectric | -0.03607999 | Eh |
| Nuclear Repulsion | 2989.59786991 | Eh |
| Dispersion correction | -0.026290769 | Eh |
Report data
This HTML file
