GENERAL INFO
| Title: | flumiclorac-pentyl_CONF237_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363969 |
| 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 | 1.720813 |
| F2 | C19 | 1.335531 |
| O3 | C15 | 1.202926 |
| O4 | C16 | 1.202010 |
| O5 | C28 | 1.402449 |
| O5 | C20 | 1.344957 |
| O6 | C26 | 1.439301 |
| O6 | C29 | 1.318664 |
| O7 | C29 | 1.202359 |
| N8 | C15 | 1.391817 |
| N8 | C17 | 1.403777 |
| N8 | C16 | 1.393272 |
| C9 | H30 | 1.090892 |
| C9 | C11 | 1.529856 |
| C9 | C10 | 1.528459 |
| C9 | H31 | 1.093620 |
| C10 | H32 | 1.090841 |
| C10 | H33 | 1.093828 |
| C10 | C12 | 1.529812 |
| C11 | H34 | 1.095114 |
| C11 | H35 | 1.092666 |
| C11 | C13 | 1.483279 |
| C12 | H36 | 1.095026 |
| C12 | H37 | 1.092568 |
| C12 | C14 | 1.483187 |
| C13 | C15 | 1.482974 |
| C13 | C14 | 1.333672 |
| C14 | C16 | 1.484391 |
| C17 | C19 | 1.382778 |
| C17 | C18 | 1.388997 |
| C18 | H38 | 1.081994 |
| C18 | C20 | 1.386904 |
| C19 | C22 | 1.378982 |
| C20 | C24 | 1.396984 |
| C21 | C25 | 1.525836 |
| C21 | C23 | 1.525690 |
| C21 | H39 | 1.094707 |
| C21 | H40 | 1.094998 |
| C22 | H43 | 1.081833 |
| C22 | C24 | 1.382270 |
| C23 | C26 | 1.515480 |
| C23 | H41 | 1.094427 |
| C23 | H42 | 1.092611 |
| C25 | H44 | 1.093303 |
| C25 | C27 | 1.521451 |
| C25 | H45 | 1.094445 |
| C26 | H46 | 1.089898 |
| C26 | H47 | 1.091643 |
| C27 | H48 | 1.092371 |
| C27 | H50 | 1.090201 |
| C27 | H49 | 1.091314 |
| C28 | H52 | 1.092128 |
| C28 | C29 | 1.516115 |
| C28 | H51 | 1.094942 |
Solvation input
| CPCM Dielectric | -0.03974741Eh |
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 | -1805.21659942 | Eh |
| Nuclear Repulsion | 3022.21046281 | Eh |
| Electronic Energy | -4827.42706223 | Eh |
| One Electron Energy | -8483.37180113 | Eh |
| Two Electron Energy | 3655.94473891 | Eh |
| Potential Energy | -3604.17567567 | Eh |
| Kinetic Energy | 1798.95907625 | Eh |
| Virial Ratio | 2.00347841 | |
| Dispersion correction | -0.027207569 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.04335 | 26.15537 | -1.88799 |
| y | -48.17019 | 45.23553 | -2.93466 |
| z | -32.54718 | 32.26681 | -0.28037 |
| μ [Debye] | 8.89823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21659942 | Eh |
| Final Single Point Energy | -1805.24380699 | |
| CPCM Dielectric | -0.03974741 | Eh |
| Nuclear Repulsion | 3022.21046281 | Eh |
| Dispersion correction | -0.027207569 | Eh |
Report data
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