GENERAL INFO
| Title: | flumiclorac-pentyl_CONF245_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363965 |
| 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 | 1.721994 |
| F2 | C19 | 1.334914 |
| O3 | C15 | 1.202111 |
| O4 | C16 | 1.202852 |
| O5 | C20 | 1.344137 |
| O5 | C28 | 1.405097 |
| O6 | C29 | 1.312728 |
| O6 | C26 | 1.439216 |
| O7 | C29 | 1.205358 |
| N8 | C16 | 1.394155 |
| N8 | C15 | 1.392805 |
| N8 | C17 | 1.402822 |
| C9 | C10 | 1.527990 |
| C9 | H30 | 1.093678 |
| C9 | H31 | 1.090701 |
| C9 | C11 | 1.529921 |
| C10 | H33 | 1.090707 |
| C10 | C12 | 1.529824 |
| C10 | H32 | 1.093558 |
| C11 | H34 | 1.092525 |
| C11 | C13 | 1.483085 |
| C11 | H35 | 1.094980 |
| C12 | H36 | 1.092601 |
| C12 | H37 | 1.094924 |
| C12 | C14 | 1.483423 |
| C13 | C15 | 1.484075 |
| C13 | C14 | 1.333577 |
| C14 | C16 | 1.482927 |
| C17 | C19 | 1.382611 |
| C17 | C18 | 1.389000 |
| C18 | H38 | 1.081934 |
| C18 | C20 | 1.387612 |
| C19 | C22 | 1.379033 |
| C20 | C24 | 1.397185 |
| C21 | H39 | 1.094773 |
| C21 | C23 | 1.523499 |
| C21 | C25 | 1.523296 |
| C21 | H40 | 1.094438 |
| C22 | H43 | 1.081903 |
| C22 | C24 | 1.382199 |
| C23 | H41 | 1.093791 |
| C23 | C26 | 1.511428 |
| C23 | H42 | 1.093765 |
| C25 | H44 | 1.094095 |
| C25 | C27 | 1.520613 |
| C25 | H45 | 1.094308 |
| C26 | H47 | 1.092526 |
| C26 | H46 | 1.092405 |
| C27 | H50 | 1.091029 |
| C27 | H49 | 1.091999 |
| C27 | H48 | 1.091827 |
| C28 | C29 | 1.516680 |
| C28 | H51 | 1.092092 |
| C28 | H52 | 1.094333 |
Solvation input
| CPCM Dielectric | -0.03597068Eh |
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 | -1805.21781387 | Eh |
| Nuclear Repulsion | 3016.43282614 | Eh |
| Electronic Energy | -4821.65064001 | Eh |
| One Electron Energy | -8471.12891855 | Eh |
| Two Electron Energy | 3649.47827855 | Eh |
| Potential Energy | -3604.18079064 | Eh |
| Kinetic Energy | 1798.96297676 | Eh |
| Virial Ratio | 2.00347691 | |
| Dispersion correction | -0.026336479 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.38580 | 15.81844 | -1.56737 |
| y | 22.47058 | -21.78200 | 0.68858 |
| z | -42.47651 | 41.60314 | -0.87337 |
| μ [Debye] | 4.88498 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21781387 | Eh |
| Final Single Point Energy | -1805.24415035 | |
| CPCM Dielectric | -0.03597068 | Eh |
| Nuclear Repulsion | 3016.43282614 | Eh |
| Dispersion correction | -0.026336479 | Eh |
Report data
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