GENERAL INFO
| Title: | flumiclorac-pentyl_CONF446_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/288975 |
| 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 | 1.721690 |
| F2 | C19 | 1.335324 |
| O3 | C15 | 1.202089 |
| O4 | C16 | 1.202506 |
| O5 | C28 | 1.406572 |
| O5 | C20 | 1.345921 |
| O6 | C26 | 1.442697 |
| O6 | C29 | 1.316642 |
| O7 | C29 | 1.203306 |
| N8 | C17 | 1.403894 |
| N8 | C16 | 1.394035 |
| N8 | C15 | 1.393490 |
| C9 | C11 | 1.529883 |
| C9 | C10 | 1.527853 |
| C9 | H30 | 1.094590 |
| C9 | H31 | 1.090853 |
| C10 | C12 | 1.529637 |
| C10 | H32 | 1.093726 |
| C10 | H33 | 1.090887 |
| C11 | C13 | 1.483337 |
| C11 | H35 | 1.094840 |
| C11 | H34 | 1.092775 |
| C12 | C14 | 1.483084 |
| C12 | H37 | 1.095228 |
| C12 | H36 | 1.092667 |
| C13 | C15 | 1.484086 |
| C13 | C14 | 1.333683 |
| C14 | C16 | 1.482598 |
| C17 | C18 | 1.389250 |
| C17 | C19 | 1.381862 |
| C18 | C20 | 1.386579 |
| C18 | H38 | 1.081239 |
| C19 | C22 | 1.380784 |
| C20 | C24 | 1.397123 |
| C21 | C23 | 1.527153 |
| C21 | C25 | 1.526529 |
| C21 | H39 | 1.094159 |
| C21 | H40 | 1.093769 |
| C22 | C24 | 1.382369 |
| C22 | H43 | 1.082007 |
| C23 | C26 | 1.517611 |
| C23 | H42 | 1.094055 |
| C23 | H41 | 1.091654 |
| C25 | C27 | 1.521543 |
| C25 | H44 | 1.094194 |
| C25 | H45 | 1.093515 |
| C26 | H47 | 1.091564 |
| C26 | H46 | 1.089235 |
| C27 | H49 | 1.092746 |
| C27 | H50 | 1.091411 |
| C27 | H48 | 1.091147 |
| C28 | C29 | 1.519978 |
| C28 | H51 | 1.093192 |
| C28 | H52 | 1.092349 |
Solvation input
| CPCM Dielectric | -0.04045087Eh |
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 | -1805.21319665 | Eh |
| Nuclear Repulsion | 3136.31413497 | Eh |
| Electronic Energy | -4941.52733162 | Eh |
| One Electron Energy | -8710.33152690 | Eh |
| Two Electron Energy | 3768.80419528 | Eh |
| Potential Energy | -3604.16065595 | Eh |
| Kinetic Energy | 1798.94745930 | Eh |
| Virial Ratio | 2.00348300 | |
| Dispersion correction | -0.032273786 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.19423 | 33.77525 | -2.41898 |
| y | -47.18913 | 44.45714 | -2.73199 |
| z | -22.58559 | 22.40140 | -0.18419 |
| μ [Debye] | 9.28684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21319665 | Eh |
| CPCM Dielectric | -0.04045087 | Eh |
| Nuclear Repulsion | 3136.31413497 | Eh |
| Dispersion correction | -0.032273786 | Eh |
Report data
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