GENERAL INFO
| Title: | flumiclorac-pentyl_CONF281_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363953 |
| 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 | 1.721595 |
| F2 | C19 | 1.335346 |
| O3 | C15 | 1.202461 |
| O4 | C16 | 1.202209 |
| O5 | C28 | 1.405450 |
| O5 | C20 | 1.345681 |
| O6 | C26 | 1.441844 |
| O6 | C29 | 1.319043 |
| O7 | C29 | 1.202676 |
| N8 | C15 | 1.393553 |
| N8 | C16 | 1.394011 |
| N8 | C17 | 1.403267 |
| C9 | H31 | 1.093945 |
| C9 | C11 | 1.529954 |
| C9 | H30 | 1.090829 |
| C9 | C10 | 1.528187 |
| C10 | C12 | 1.530116 |
| C10 | H32 | 1.090901 |
| C10 | H33 | 1.094060 |
| C11 | H35 | 1.093004 |
| C11 | H34 | 1.095099 |
| C11 | C13 | 1.483062 |
| C12 | C14 | 1.482956 |
| C12 | H36 | 1.094902 |
| C12 | H37 | 1.092869 |
| C13 | C14 | 1.333465 |
| C13 | C15 | 1.483490 |
| C14 | C16 | 1.483196 |
| C17 | C19 | 1.382439 |
| C17 | C18 | 1.388859 |
| C18 | C20 | 1.388394 |
| C18 | H38 | 1.081403 |
| C19 | C22 | 1.379235 |
| C20 | C24 | 1.397410 |
| C21 | H40 | 1.094023 |
| C21 | C23 | 1.523876 |
| C21 | H39 | 1.095365 |
| C21 | C25 | 1.526464 |
| C22 | C24 | 1.382118 |
| C22 | H43 | 1.082125 |
| C23 | C26 | 1.517605 |
| C23 | H41 | 1.093101 |
| C23 | H42 | 1.094320 |
| C25 | H44 | 1.095232 |
| C25 | H45 | 1.093093 |
| C25 | C27 | 1.522342 |
| C26 | H47 | 1.091635 |
| C26 | H46 | 1.089507 |
| C27 | H50 | 1.091026 |
| C27 | H48 | 1.090876 |
| C27 | H49 | 1.092377 |
| C28 | C29 | 1.518749 |
| C28 | H52 | 1.092452 |
| C28 | H51 | 1.093882 |
Solvation input
| CPCM Dielectric | -0.03914600Eh |
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 | -1805.21438366 | Eh |
| Nuclear Repulsion | 3107.39173180 | Eh |
| Electronic Energy | -4912.60611545 | Eh |
| One Electron Energy | -8652.65409356 | Eh |
| Two Electron Energy | 3740.04797811 | Eh |
| Potential Energy | -3604.16306016 | Eh |
| Kinetic Energy | 1798.94867651 | Eh |
| Virial Ratio | 2.00348298 | |
| Dispersion correction | -0.030830817 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.36370 | 32.14940 | -2.21430 |
| y | -37.58691 | 35.01362 | -2.57328 |
| z | -36.34504 | 35.56892 | -0.77612 |
| μ [Debye] | 8.85161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21438366 | Eh |
| Final Single Point Energy | -1805.24521447 | |
| CPCM Dielectric | -0.039146 | Eh |
| Nuclear Repulsion | 3107.3917318 | Eh |
| Dispersion correction | -0.030830817 | Eh |
Report data
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