GENERAL INFO
| Title: | flumiclorac-pentyl_CONF307_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363946 |
| 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 | 1.721571 |
| F2 | C19 | 1.335645 |
| O3 | C15 | 1.201623 |
| O4 | C16 | 1.202784 |
| O5 | C20 | 1.344737 |
| O5 | C28 | 1.404931 |
| O6 | C26 | 1.441312 |
| O6 | C29 | 1.314892 |
| O7 | C29 | 1.204521 |
| N8 | C17 | 1.402326 |
| N8 | C15 | 1.392959 |
| N8 | C16 | 1.393253 |
| C9 | H30 | 1.090763 |
| C9 | H31 | 1.093853 |
| C9 | C10 | 1.528216 |
| C9 | C11 | 1.529577 |
| C10 | C12 | 1.529585 |
| C10 | H33 | 1.093717 |
| C10 | H32 | 1.090709 |
| C11 | C13 | 1.483216 |
| C11 | H34 | 1.094729 |
| C11 | H35 | 1.092665 |
| C12 | H37 | 1.092596 |
| C12 | H36 | 1.094858 |
| C12 | C14 | 1.483016 |
| C13 | C15 | 1.483691 |
| C13 | C14 | 1.333590 |
| C14 | C16 | 1.483232 |
| C17 | C19 | 1.382185 |
| C17 | C18 | 1.387956 |
| C18 | H38 | 1.082268 |
| C18 | C20 | 1.387465 |
| C19 | C22 | 1.378710 |
| C20 | C24 | 1.397235 |
| C21 | C23 | 1.523694 |
| C21 | C25 | 1.524080 |
| C21 | H40 | 1.094542 |
| C21 | H39 | 1.094562 |
| C22 | C24 | 1.382775 |
| C22 | H43 | 1.081973 |
| C23 | C26 | 1.513220 |
| C23 | H42 | 1.094552 |
| C23 | H41 | 1.093962 |
| C25 | H45 | 1.094345 |
| C25 | C27 | 1.521059 |
| C25 | H44 | 1.094343 |
| C26 | H47 | 1.089475 |
| C26 | H46 | 1.090414 |
| C27 | H49 | 1.091974 |
| C27 | H50 | 1.090923 |
| C27 | H48 | 1.091834 |
| C28 | H51 | 1.091938 |
| C28 | C29 | 1.518630 |
| C28 | H52 | 1.094500 |
Solvation input
| CPCM Dielectric | -0.03561371Eh |
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 | -1805.21588415 | Eh |
| Nuclear Repulsion | 2992.51127307 | Eh |
| Electronic Energy | -4797.72715722 | Eh |
| One Electron Energy | -8423.48038140 | Eh |
| Two Electron Energy | 3625.75322418 | Eh |
| Potential Energy | -3604.18615856 | Eh |
| Kinetic Energy | 1798.97027441 | Eh |
| Virial Ratio | 2.00347177 | |
| Dispersion correction | -0.026684988 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.34831 | 2.80961 | -1.53870 |
| y | -40.65721 | 39.56880 | -1.08841 |
| z | -32.71924 | 32.33752 | -0.38172 |
| μ [Debye] | 4.88788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21588415 | Eh |
| Final Single Point Energy | -1805.24256914 | |
| CPCM Dielectric | -0.03561371 | Eh |
| Nuclear Repulsion | 2992.51127307 | Eh |
| Dispersion correction | -0.026684988 | Eh |
Report data
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