GENERAL INFO
| Title: | flumiclorac-pentyl_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/288847 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.722244 |
| F2 | C19 | 1.336006 |
| O3 | C15 | 1.202608 |
| O4 | C16 | 1.202669 |
| O5 | C28 | 1.404050 |
| O5 | C20 | 1.342983 |
| O6 | C26 | 1.441602 |
| O6 | C29 | 1.313397 |
| O7 | C29 | 1.205190 |
| N8 | C17 | 1.403720 |
| N8 | C16 | 1.393086 |
| N8 | C15 | 1.392667 |
| C9 | C11 | 1.530248 |
| C9 | C10 | 1.527686 |
| C9 | H30 | 1.093966 |
| C9 | H31 | 1.090941 |
| C10 | C12 | 1.529819 |
| C10 | H32 | 1.093743 |
| C10 | H33 | 1.090956 |
| C11 | C13 | 1.483306 |
| C11 | H35 | 1.094801 |
| C11 | H34 | 1.092527 |
| C12 | C14 | 1.482696 |
| C12 | H37 | 1.095190 |
| C12 | H36 | 1.092761 |
| C13 | C15 | 1.484277 |
| C13 | C14 | 1.333550 |
| C14 | C16 | 1.482716 |
| C17 | C18 | 1.389364 |
| C17 | C19 | 1.382905 |
| C18 | C20 | 1.388850 |
| C18 | H38 | 1.081874 |
| C19 | C22 | 1.378095 |
| C20 | C24 | 1.398271 |
| C21 | C25 | 1.526355 |
| C21 | C23 | 1.524827 |
| C21 | H40 | 1.094849 |
| C21 | H39 | 1.093786 |
| C22 | C24 | 1.381998 |
| C22 | H43 | 1.081886 |
| C23 | C26 | 1.515389 |
| C23 | H41 | 1.094924 |
| C23 | H42 | 1.093797 |
| C25 | C27 | 1.521677 |
| C25 | H45 | 1.094639 |
| C25 | H44 | 1.093316 |
| C26 | H47 | 1.091108 |
| C26 | H46 | 1.089302 |
| C27 | H48 | 1.092199 |
| C27 | H49 | 1.091386 |
| C27 | H50 | 1.091054 |
| C28 | C29 | 1.514537 |
| C28 | H52 | 1.096047 |
| C28 | H51 | 1.090974 |
Solvation input
| CPCM Dielectric | -0.03726399Eh |
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 | -1805.21440283 | Eh |
| Nuclear Repulsion | 3110.72198221 | Eh |
| Electronic Energy | -4915.93638504 | Eh |
| One Electron Energy | -8659.10682171 | Eh |
| Two Electron Energy | 3743.17043667 | Eh |
| Potential Energy | -3604.16821211 | Eh |
| Kinetic Energy | 1798.95380927 | Eh |
| Virial Ratio | 2.00348013 | |
| Dispersion correction | -0.031202986 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.94347 | 31.89671 | -2.04677 |
| y | -43.10649 | 42.02580 | -1.08069 |
| z | -8.46233 | 8.27171 | -0.19062 |
| μ [Debye] | 5.90303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21440283 | Eh |
| CPCM Dielectric | -0.03726399 | Eh |
| Nuclear Repulsion | 3110.72198221 | Eh |
| Dispersion correction | -0.031202986 | Eh |
Report data
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