GENERAL INFO
| Title: | flumiclorac-pentyl_CONF154_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364013 |
| 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 | 1.721309 |
| F2 | C19 | 1.335625 |
| O3 | C15 | 1.202434 |
| O4 | C16 | 1.201824 |
| O5 | C20 | 1.344085 |
| O5 | C28 | 1.403319 |
| O6 | C29 | 1.315226 |
| O6 | C26 | 1.440118 |
| O7 | C29 | 1.204996 |
| N8 | C15 | 1.391175 |
| N8 | C16 | 1.393964 |
| N8 | C17 | 1.403555 |
| C9 | C11 | 1.529654 |
| C9 | C10 | 1.528055 |
| C9 | H30 | 1.090779 |
| C9 | H31 | 1.093897 |
| C10 | H33 | 1.093688 |
| C10 | H32 | 1.090781 |
| C10 | C12 | 1.529786 |
| C11 | H34 | 1.094806 |
| C11 | C13 | 1.483124 |
| C11 | H35 | 1.092831 |
| C12 | C14 | 1.482659 |
| C12 | H37 | 1.092650 |
| C12 | H36 | 1.094938 |
| C13 | C15 | 1.482273 |
| C13 | C14 | 1.333548 |
| C14 | C16 | 1.483272 |
| C17 | C19 | 1.382425 |
| C17 | C18 | 1.389635 |
| C18 | C20 | 1.387990 |
| C18 | H38 | 1.081867 |
| C19 | C22 | 1.378653 |
| C20 | C24 | 1.398040 |
| C21 | C23 | 1.526376 |
| C21 | H40 | 1.095246 |
| C21 | C25 | 1.525636 |
| C21 | H39 | 1.094596 |
| C22 | H43 | 1.081934 |
| C22 | C24 | 1.381583 |
| C23 | H41 | 1.093270 |
| C23 | C26 | 1.515740 |
| C23 | H42 | 1.091877 |
| C25 | H44 | 1.093330 |
| C25 | C27 | 1.521813 |
| C25 | H45 | 1.094483 |
| C26 | H46 | 1.091966 |
| C26 | H47 | 1.089914 |
| C27 | H50 | 1.092292 |
| C27 | H49 | 1.089884 |
| C27 | H48 | 1.091373 |
| C28 | H52 | 1.092426 |
| C28 | H51 | 1.094176 |
| C28 | C29 | 1.515403 |
Solvation input
| CPCM Dielectric | -0.03576259Eh |
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 | -1805.21576036 | Eh |
| Nuclear Repulsion | 3036.72779911 | Eh |
| Electronic Energy | -4841.94355947 | Eh |
| One Electron Energy | -8511.93096542 | Eh |
| Two Electron Energy | 3669.98740595 | Eh |
| Potential Energy | -3604.18451604 | Eh |
| Kinetic Energy | 1798.96875569 | Eh |
| Virial Ratio | 2.00347255 | |
| Dispersion correction | -0.027310346 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.82750 | 23.20289 | -1.62460 |
| y | -38.59399 | 37.75359 | -0.84041 |
| z | -29.85178 | 29.15656 | -0.69522 |
| μ [Debye] | 4.97371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21576036 | Eh |
| Final Single Point Energy | -1805.2430707 | |
| CPCM Dielectric | -0.03576259 | Eh |
| Nuclear Repulsion | 3036.72779911 | Eh |
| Dispersion correction | -0.027310346 | Eh |
Report data
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