GENERAL INFO
| Title: | flumiclorac-pentyl_CONF533_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363889 |
| 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 | 1.722001 |
| F2 | C19 | 1.335605 |
| O3 | C15 | 1.202936 |
| O4 | C16 | 1.202176 |
| O5 | C20 | 1.343883 |
| O5 | C28 | 1.402473 |
| O6 | C26 | 1.441388 |
| O6 | C29 | 1.317993 |
| O7 | C29 | 1.202912 |
| N8 | C17 | 1.403640 |
| N8 | C16 | 1.393246 |
| N8 | C15 | 1.392295 |
| C9 | H31 | 1.090917 |
| C9 | H30 | 1.094202 |
| C9 | C10 | 1.527859 |
| C9 | C11 | 1.529892 |
| C10 | C12 | 1.529873 |
| C10 | H33 | 1.090946 |
| C10 | H32 | 1.093814 |
| C11 | H34 | 1.092766 |
| C11 | C13 | 1.483175 |
| C11 | H35 | 1.094866 |
| C12 | H37 | 1.094961 |
| C12 | C14 | 1.483120 |
| C12 | H36 | 1.092794 |
| C13 | C15 | 1.484264 |
| C13 | C14 | 1.333718 |
| C14 | C16 | 1.482836 |
| C17 | C19 | 1.382090 |
| C17 | C18 | 1.388676 |
| C18 | C20 | 1.387152 |
| C18 | H38 | 1.081198 |
| C19 | C22 | 1.379145 |
| C20 | C24 | 1.397885 |
| C21 | H40 | 1.094837 |
| C21 | C25 | 1.527092 |
| C21 | C23 | 1.528078 |
| C21 | H39 | 1.094558 |
| C22 | H43 | 1.082003 |
| C22 | C24 | 1.382328 |
| C23 | C26 | 1.516157 |
| C23 | H41 | 1.094053 |
| C23 | H42 | 1.092942 |
| C25 | H44 | 1.092166 |
| C25 | C27 | 1.521831 |
| C25 | H45 | 1.093695 |
| C26 | H46 | 1.091170 |
| C26 | H47 | 1.090281 |
| C27 | H49 | 1.092665 |
| C27 | H48 | 1.091008 |
| C27 | H50 | 1.091429 |
| C28 | H51 | 1.092277 |
| C28 | H52 | 1.095320 |
| C28 | C29 | 1.515701 |
Solvation input
| CPCM Dielectric | -0.03977595Eh |
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 | -1805.21478246 | Eh |
| Nuclear Repulsion | 3081.13521302 | Eh |
| Electronic Energy | -4886.34999548 | Eh |
| One Electron Energy | -8600.55516154 | Eh |
| Two Electron Energy | 3714.20516606 | Eh |
| Potential Energy | -3604.16325978 | Eh |
| Kinetic Energy | 1798.94847732 | Eh |
| Virial Ratio | 2.00348332 | |
| Dispersion correction | -0.030355267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.98010 | 25.51119 | -1.46891 |
| y | -47.42585 | 45.06880 | -2.35705 |
| z | -22.47903 | 20.45081 | -2.02822 |
| μ [Debye] | 8.74138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21478246 | Eh |
| Final Single Point Energy | -1805.24513773 | |
| CPCM Dielectric | -0.03977595 | Eh |
| Nuclear Repulsion | 3081.13521302 | Eh |
| Dispersion correction | -0.030355267 | Eh |
Report data
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