GENERAL INFO
| Title: | flumiclorac-pentyl_CONF577_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/288899 |
| 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 | 1.721794 |
| F2 | C19 | 1.335898 |
| O3 | C15 | 1.202227 |
| O4 | C16 | 1.202213 |
| O5 | C28 | 1.403805 |
| O5 | C20 | 1.343877 |
| O6 | C26 | 1.440811 |
| O6 | C29 | 1.314548 |
| O7 | C29 | 1.204778 |
| N8 | C17 | 1.402739 |
| N8 | C15 | 1.393123 |
| N8 | C16 | 1.392605 |
| C9 | C11 | 1.529930 |
| C9 | C10 | 1.527919 |
| C9 | H30 | 1.093754 |
| C9 | H31 | 1.090700 |
| C10 | C12 | 1.529696 |
| C10 | H32 | 1.093714 |
| C10 | H33 | 1.090707 |
| C11 | C13 | 1.483041 |
| C11 | H35 | 1.094425 |
| C11 | H34 | 1.092400 |
| C12 | C14 | 1.482878 |
| C12 | H37 | 1.094864 |
| C12 | H36 | 1.092740 |
| C13 | C15 | 1.483621 |
| C13 | C14 | 1.333526 |
| C14 | C16 | 1.482940 |
| C17 | C18 | 1.389222 |
| C17 | C19 | 1.382250 |
| C18 | C20 | 1.387270 |
| C18 | H38 | 1.081863 |
| C19 | C22 | 1.379183 |
| C20 | C24 | 1.398095 |
| C21 | C23 | 1.524004 |
| C21 | C25 | 1.523833 |
| C21 | H40 | 1.094825 |
| C21 | H39 | 1.094713 |
| C22 | C24 | 1.382312 |
| C22 | H43 | 1.081931 |
| C23 | C26 | 1.513352 |
| C23 | H42 | 1.094210 |
| C23 | H41 | 1.094009 |
| C25 | C27 | 1.521088 |
| C25 | H44 | 1.094433 |
| C25 | H45 | 1.094267 |
| C26 | H46 | 1.090524 |
| C26 | H47 | 1.089853 |
| C27 | H48 | 1.091938 |
| C27 | H49 | 1.091916 |
| C27 | H50 | 1.091056 |
| C28 | C29 | 1.516160 |
| C28 | H52 | 1.094688 |
| C28 | H51 | 1.092004 |
Solvation input
| CPCM Dielectric | -0.03690830Eh |
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 | -1805.21650517 | Eh |
| Nuclear Repulsion | 2962.05181996 | Eh |
| Electronic Energy | -4767.26832513 | Eh |
| One Electron Energy | -8362.17966524 | Eh |
| Two Electron Energy | 3594.91134011 | Eh |
| Potential Energy | -3604.18214776 | Eh |
| Kinetic Energy | 1798.96564259 | Eh |
| Virial Ratio | 2.00347470 | |
| Dispersion correction | -0.025646707 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.59702 | -5.01393 | -1.41691 |
| y | -47.91843 | 46.73221 | -1.18622 |
| z | -7.97905 | 8.23866 | 0.25961 |
| μ [Debye] | 4.74312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21650517 | Eh |
| CPCM Dielectric | -0.0369083 | Eh |
| Nuclear Repulsion | 2962.05181996 | Eh |
| Dispersion correction | -0.025646707 | Eh |
Report data
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