GENERAL INFO
| Title: | flumiclorac-pentyl_CONF1275_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364026 |
| 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 | 1.720957 |
| F2 | C19 | 1.335519 |
| O3 | C15 | 1.201776 |
| O4 | C16 | 1.202434 |
| O5 | C20 | 1.345396 |
| O5 | C28 | 1.402720 |
| O6 | C29 | 1.318543 |
| O6 | C26 | 1.439068 |
| O7 | C29 | 1.202580 |
| N8 | C16 | 1.394592 |
| N8 | C15 | 1.394594 |
| N8 | C17 | 1.403157 |
| C9 | H30 | 1.093789 |
| C9 | C10 | 1.528742 |
| C9 | C11 | 1.529672 |
| C9 | H31 | 1.090919 |
| C10 | H33 | 1.090940 |
| C10 | C12 | 1.529730 |
| C10 | H32 | 1.093723 |
| C11 | H34 | 1.092536 |
| C11 | H35 | 1.095091 |
| C11 | C13 | 1.482859 |
| C12 | H37 | 1.095119 |
| C12 | C14 | 1.483155 |
| C12 | H36 | 1.092517 |
| C13 | C15 | 1.483431 |
| C13 | C14 | 1.333140 |
| C14 | C16 | 1.483078 |
| C17 | C19 | 1.383084 |
| C17 | C18 | 1.390428 |
| C18 | H38 | 1.081355 |
| C18 | C20 | 1.387546 |
| C19 | C22 | 1.379333 |
| C20 | C24 | 1.397816 |
| C21 | H39 | 1.095009 |
| C21 | C25 | 1.523543 |
| C21 | H40 | 1.095229 |
| C21 | C23 | 1.523810 |
| C22 | C24 | 1.381515 |
| C22 | H43 | 1.082029 |
| C23 | C26 | 1.512242 |
| C23 | H42 | 1.094006 |
| C23 | H41 | 1.093908 |
| C25 | H44 | 1.094200 |
| C25 | C27 | 1.520822 |
| C25 | H45 | 1.094265 |
| C26 | H46 | 1.092864 |
| C26 | H47 | 1.092629 |
| C27 | H48 | 1.091094 |
| C27 | H50 | 1.091889 |
| C27 | H49 | 1.092012 |
| C28 | H52 | 1.092760 |
| C28 | C29 | 1.515072 |
| C28 | H51 | 1.094578 |
Solvation input
| CPCM Dielectric | -0.03960415Eh |
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 | -1805.21850998 | Eh |
| Nuclear Repulsion | 2914.34078928 | Eh |
| Electronic Energy | -4719.55929926 | Eh |
| One Electron Energy | -8266.81171193 | Eh |
| Two Electron Energy | 3547.25241267 | Eh |
| Potential Energy | -3604.16539781 | Eh |
| Kinetic Energy | 1798.94688782 | Eh |
| Virial Ratio | 2.00348627 | |
| Dispersion correction | -0.024075774 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.50341 | 15.76749 | -1.73592 |
| y | -58.11920 | 55.15809 | -2.96111 |
| z | -43.22517 | 42.41896 | -0.80621 |
| μ [Debye] | 8.96199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21850998 | Eh |
| Final Single Point Energy | -1805.24258576 | |
| CPCM Dielectric | -0.03960415 | Eh |
| Nuclear Repulsion | 2914.34078928 | Eh |
| Dispersion correction | -0.024075774 | Eh |
Report data
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