GENERAL INFO
| Title: | flumiclorac-pentyl_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363954 |
| 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 | 1.722024 |
| F2 | C19 | 1.335768 |
| O3 | C15 | 1.202493 |
| O4 | C16 | 1.202570 |
| O5 | C20 | 1.343837 |
| O5 | C28 | 1.404364 |
| O6 | C29 | 1.314082 |
| O6 | C26 | 1.443685 |
| O7 | C29 | 1.205523 |
| N8 | C15 | 1.392904 |
| N8 | C16 | 1.394062 |
| N8 | C17 | 1.402852 |
| C9 | C10 | 1.527683 |
| C9 | C11 | 1.529755 |
| C9 | H31 | 1.091019 |
| C9 | H30 | 1.093665 |
| C10 | C12 | 1.529483 |
| C10 | H33 | 1.090771 |
| C10 | H32 | 1.093720 |
| C11 | H35 | 1.094953 |
| C11 | H34 | 1.092438 |
| C11 | C13 | 1.482678 |
| C12 | C14 | 1.483072 |
| C12 | H36 | 1.092824 |
| C12 | H37 | 1.095061 |
| C13 | C14 | 1.333726 |
| C13 | C15 | 1.484404 |
| C14 | C16 | 1.482743 |
| C17 | C19 | 1.382490 |
| C17 | C18 | 1.389897 |
| C18 | H38 | 1.081103 |
| C18 | C20 | 1.387009 |
| C19 | C22 | 1.379262 |
| C20 | C24 | 1.397935 |
| C21 | C23 | 1.524405 |
| C21 | H39 | 1.094259 |
| C21 | H40 | 1.092981 |
| C21 | C25 | 1.526312 |
| C22 | C24 | 1.382218 |
| C22 | H43 | 1.081865 |
| C23 | H41 | 1.094926 |
| C23 | H42 | 1.091297 |
| C23 | C26 | 1.515678 |
| C25 | C27 | 1.522401 |
| C25 | H45 | 1.094781 |
| C25 | H44 | 1.093501 |
| C26 | H47 | 1.089712 |
| C26 | H46 | 1.091556 |
| C27 | H49 | 1.091048 |
| C27 | H48 | 1.091558 |
| C27 | H50 | 1.092855 |
| C28 | H52 | 1.091264 |
| C28 | H51 | 1.095958 |
| C28 | C29 | 1.515460 |
Solvation input
| CPCM Dielectric | -0.03766002Eh |
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 | -1805.21474571 | Eh |
| Nuclear Repulsion | 3144.95502369 | Eh |
| Electronic Energy | -4950.16976941 | Eh |
| One Electron Energy | -8727.42842415 | Eh |
| Two Electron Energy | 3777.25865474 | Eh |
| Potential Energy | -3604.16159411 | Eh |
| Kinetic Energy | 1798.94684840 | Eh |
| Virial Ratio | 2.00348420 | |
| Dispersion correction | -0.032947774 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.01894 | 30.15510 | -1.86384 |
| y | -35.01732 | 34.15680 | -0.86052 |
| z | -27.65059 | 26.59681 | -1.05378 |
| μ [Debye] | 5.86536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21474571 | Eh |
| Final Single Point Energy | -1805.24769349 | |
| CPCM Dielectric | -0.03766002 | Eh |
| Nuclear Repulsion | 3144.95502369 | Eh |
| Dispersion correction | -0.032947774 | Eh |
Report data
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