GENERAL INFO
| Title: | flumiclorac-pentyl_CONF183_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363994 |
| 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 | 1.721403 |
| F2 | C19 | 1.335600 |
| O3 | C15 | 1.202522 |
| O4 | C16 | 1.201805 |
| O5 | C20 | 1.345237 |
| O5 | C28 | 1.403444 |
| O6 | C26 | 1.439500 |
| O6 | C29 | 1.318307 |
| O7 | C29 | 1.202644 |
| N8 | C15 | 1.394272 |
| N8 | C16 | 1.395464 |
| N8 | C17 | 1.403799 |
| C9 | C10 | 1.527868 |
| C9 | H30 | 1.094683 |
| C9 | H31 | 1.090743 |
| C9 | C11 | 1.529590 |
| C10 | H32 | 1.093587 |
| C10 | C12 | 1.530309 |
| C10 | H33 | 1.090817 |
| C11 | C13 | 1.483153 |
| C11 | H35 | 1.094626 |
| C11 | H34 | 1.092754 |
| C12 | C14 | 1.482602 |
| C12 | H36 | 1.093068 |
| C12 | H37 | 1.094584 |
| C13 | C14 | 1.333306 |
| C13 | C15 | 1.482690 |
| C14 | C16 | 1.483199 |
| C17 | C18 | 1.390239 |
| C17 | C19 | 1.382596 |
| C18 | C20 | 1.387263 |
| C18 | H38 | 1.080951 |
| C19 | C22 | 1.379859 |
| C20 | C24 | 1.397593 |
| C21 | H39 | 1.095272 |
| C21 | C23 | 1.524104 |
| C21 | H40 | 1.094175 |
| C21 | C25 | 1.526235 |
| C22 | H43 | 1.081893 |
| C22 | C24 | 1.381540 |
| C23 | C26 | 1.517222 |
| C23 | H42 | 1.094580 |
| C23 | H41 | 1.092610 |
| C25 | C27 | 1.521566 |
| C25 | H45 | 1.093164 |
| C25 | H44 | 1.094992 |
| C26 | H47 | 1.089559 |
| C26 | H46 | 1.091732 |
| C27 | H50 | 1.091164 |
| C27 | H49 | 1.092193 |
| C27 | H48 | 1.090850 |
| C28 | H51 | 1.092401 |
| C28 | H52 | 1.094152 |
| C28 | C29 | 1.517153 |
Solvation input
| CPCM Dielectric | -0.03955330Eh |
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 | -1805.21472129 | Eh |
| Nuclear Repulsion | 3098.53623879 | Eh |
| Electronic Energy | -4903.75096009 | Eh |
| One Electron Energy | -8634.86344359 | Eh |
| Two Electron Energy | 3731.11248351 | Eh |
| Potential Energy | -3604.16855769 | Eh |
| Kinetic Energy | 1798.95383640 | Eh |
| Virial Ratio | 2.00348029 | |
| Dispersion correction | -0.030260896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.83137 | 35.99469 | -1.83668 |
| y | -49.27770 | 47.13520 | -2.14249 |
| z | -14.94618 | 12.74188 | -2.20430 |
| μ [Debye] | 9.10183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21472129 | Eh |
| Final Single Point Energy | -1805.24498219 | |
| CPCM Dielectric | -0.0395533 | Eh |
| Nuclear Repulsion | 3098.53623879 | Eh |
| Dispersion correction | -0.030260896 | Eh |
Report data
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