GENERAL INFO
| Title: | flumiclorac-pentyl_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364018 |
| 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 | 1.721641 |
| F2 | C19 | 1.335875 |
| O3 | C15 | 1.201784 |
| O4 | C16 | 1.202624 |
| O5 | C20 | 1.345492 |
| O5 | C28 | 1.405139 |
| O6 | C29 | 1.314908 |
| O6 | C26 | 1.440608 |
| O7 | C29 | 1.204764 |
| N8 | C16 | 1.393627 |
| N8 | C15 | 1.395878 |
| N8 | C17 | 1.403002 |
| C9 | H31 | 1.093976 |
| C9 | C10 | 1.527796 |
| C9 | H30 | 1.090845 |
| C9 | C11 | 1.529944 |
| C10 | H33 | 1.093876 |
| C10 | C12 | 1.529857 |
| C10 | H32 | 1.091022 |
| C11 | C13 | 1.483264 |
| C11 | H35 | 1.092670 |
| C11 | H34 | 1.094932 |
| C12 | H36 | 1.095066 |
| C12 | H37 | 1.092699 |
| C12 | C14 | 1.482807 |
| C13 | C14 | 1.333155 |
| C13 | C15 | 1.482707 |
| C14 | C16 | 1.482364 |
| C17 | C19 | 1.383649 |
| C17 | C18 | 1.389344 |
| C18 | H38 | 1.081910 |
| C18 | C20 | 1.388441 |
| C19 | C22 | 1.378552 |
| C20 | C24 | 1.396919 |
| C21 | H39 | 1.094174 |
| C21 | H40 | 1.095111 |
| C21 | C25 | 1.525701 |
| C21 | C23 | 1.525572 |
| C22 | C24 | 1.382277 |
| C22 | H43 | 1.082016 |
| C23 | C26 | 1.513402 |
| C23 | H42 | 1.095394 |
| C23 | H41 | 1.092366 |
| C25 | H44 | 1.094742 |
| C25 | H45 | 1.093539 |
| C25 | C27 | 1.521356 |
| C26 | H47 | 1.089698 |
| C26 | H46 | 1.090913 |
| C27 | H50 | 1.090667 |
| C27 | H48 | 1.091517 |
| C27 | H49 | 1.091175 |
| C28 | H52 | 1.093417 |
| C28 | H51 | 1.092805 |
| C28 | C29 | 1.517702 |
Solvation input
| CPCM Dielectric | -0.03608511Eh |
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 | -1805.21436455 | Eh |
| Nuclear Repulsion | 3146.68497547 | Eh |
| Electronic Energy | -4951.89934002 | Eh |
| One Electron Energy | -8731.89329563 | Eh |
| Two Electron Energy | 3779.99395561 | Eh |
| Potential Energy | -3604.16880954 | Eh |
| Kinetic Energy | 1798.95444500 | Eh |
| Virial Ratio | 2.00347975 | |
| Dispersion correction | -0.031900505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.08269 | 22.54818 | -1.53451 |
| y | 18.18451 | -17.81117 | 0.37334 |
| z | 24.63595 | -23.89112 | 0.74483 |
| μ [Debye] | 4.43824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21436455 | Eh |
| Final Single Point Energy | -1805.24626505 | |
| CPCM Dielectric | -0.03608511 | Eh |
| Nuclear Repulsion | 3146.68497547 | Eh |
| Dispersion correction | -0.031900505 | Eh |
Report data
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