GENERAL INFO
| Title: | flumiclorac-pentyl_CONF346_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363933 |
| 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 | 1.721699 |
| F2 | C19 | 1.335701 |
| O3 | C15 | 1.202030 |
| O4 | C16 | 1.203227 |
| O5 | C28 | 1.403829 |
| O5 | C20 | 1.345089 |
| O6 | C26 | 1.441253 |
| O6 | C29 | 1.316171 |
| O7 | C29 | 1.202992 |
| N8 | C16 | 1.393802 |
| N8 | C15 | 1.393420 |
| N8 | C17 | 1.402060 |
| C9 | C11 | 1.529617 |
| C9 | H31 | 1.090889 |
| C9 | H30 | 1.093858 |
| C9 | C10 | 1.528289 |
| C10 | C12 | 1.529582 |
| C10 | H32 | 1.093820 |
| C10 | H33 | 1.090831 |
| C11 | H35 | 1.095067 |
| C11 | H34 | 1.092498 |
| C11 | C13 | 1.482830 |
| C12 | C14 | 1.482419 |
| C12 | H37 | 1.095403 |
| C12 | H36 | 1.092696 |
| C13 | C14 | 1.333712 |
| C13 | C15 | 1.483776 |
| C14 | C16 | 1.481801 |
| C17 | C19 | 1.382898 |
| C17 | C18 | 1.388402 |
| C18 | C20 | 1.387065 |
| C18 | H38 | 1.081564 |
| C19 | C22 | 1.379276 |
| C20 | C24 | 1.396636 |
| C21 | C25 | 1.524390 |
| C21 | H40 | 1.094355 |
| C21 | H39 | 1.094224 |
| C21 | C23 | 1.526531 |
| C22 | H43 | 1.081974 |
| C22 | C24 | 1.382696 |
| C23 | H42 | 1.094129 |
| C23 | H41 | 1.093577 |
| C23 | C26 | 1.511669 |
| C25 | H45 | 1.093632 |
| C25 | H44 | 1.094674 |
| C25 | C27 | 1.521764 |
| C26 | H46 | 1.092219 |
| C26 | H47 | 1.092147 |
| C27 | H49 | 1.092068 |
| C27 | H48 | 1.091382 |
| C27 | H50 | 1.092052 |
| C28 | H51 | 1.092645 |
| C28 | H52 | 1.094376 |
| C28 | C29 | 1.517408 |
Solvation input
| CPCM Dielectric | -0.04032669Eh |
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 | -1805.21709853 | Eh |
| Nuclear Repulsion | 3050.31693944 | Eh |
| Electronic Energy | -4855.53403797 | Eh |
| One Electron Energy | -8539.17533204 | Eh |
| Two Electron Energy | 3683.64129407 | Eh |
| Potential Energy | -3604.17532893 | Eh |
| Kinetic Energy | 1798.95823040 | Eh |
| Virial Ratio | 2.00347916 | |
| Dispersion correction | -0.027957387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.98934 | 25.45988 | -1.52946 |
| y | -44.18475 | 42.39568 | -1.78907 |
| z | -40.76461 | 38.10897 | -2.65564 |
| μ [Debye] | 9.01978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21709853 | Eh |
| Final Single Point Energy | -1805.24505592 | |
| CPCM Dielectric | -0.04032669 | Eh |
| Nuclear Repulsion | 3050.31693944 | Eh |
| Dispersion correction | -0.027957387 | Eh |
Report data
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