GENERAL INFO
| Title: | flumiclorac-pentyl_CONF556_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363886 |
| 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 | 1.720988 |
| F2 | C19 | 1.334962 |
| O3 | C15 | 1.201996 |
| O4 | C16 | 1.203130 |
| O5 | C28 | 1.405526 |
| O5 | C20 | 1.345716 |
| O6 | C26 | 1.440648 |
| O6 | C29 | 1.315828 |
| O7 | C29 | 1.203102 |
| N8 | C16 | 1.394166 |
| N8 | C17 | 1.402707 |
| N8 | C15 | 1.393082 |
| C9 | C11 | 1.530436 |
| C9 | H30 | 1.090707 |
| C9 | H31 | 1.093788 |
| C9 | C10 | 1.527804 |
| C10 | H32 | 1.090758 |
| C10 | H33 | 1.093867 |
| C10 | C12 | 1.529481 |
| C11 | C13 | 1.483498 |
| C11 | H34 | 1.094988 |
| C11 | H35 | 1.092746 |
| C12 | C14 | 1.483250 |
| C12 | H36 | 1.094937 |
| C12 | H37 | 1.093129 |
| C13 | C15 | 1.484867 |
| C13 | C14 | 1.333593 |
| C14 | C16 | 1.482382 |
| C17 | C19 | 1.382342 |
| C17 | C18 | 1.387877 |
| C18 | C20 | 1.386477 |
| C18 | H38 | 1.081710 |
| C19 | C22 | 1.379866 |
| C20 | C24 | 1.396397 |
| C21 | H40 | 1.094566 |
| C21 | C25 | 1.527992 |
| C21 | H39 | 1.094763 |
| C21 | C23 | 1.528793 |
| C22 | H43 | 1.082102 |
| C22 | C24 | 1.382492 |
| C23 | C26 | 1.512117 |
| C23 | H42 | 1.093325 |
| C23 | H41 | 1.093713 |
| C25 | H44 | 1.094136 |
| C25 | C27 | 1.521436 |
| C25 | H45 | 1.092189 |
| C26 | H47 | 1.091770 |
| C26 | H46 | 1.091907 |
| C27 | H48 | 1.090595 |
| C27 | H49 | 1.092375 |
| C27 | H50 | 1.091347 |
| C28 | H51 | 1.092510 |
| C28 | H52 | 1.093739 |
| C28 | C29 | 1.520021 |
Solvation input
| CPCM Dielectric | -0.03982756Eh |
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 | -1805.21394000 | Eh |
| Nuclear Repulsion | 3112.04261433 | Eh |
| Electronic Energy | -4917.25655433 | Eh |
| One Electron Energy | -8662.41618383 | Eh |
| Two Electron Energy | 3745.15962950 | Eh |
| Potential Energy | -3604.17248369 | Eh |
| Kinetic Energy | 1798.95854369 | Eh |
| Virial Ratio | 2.00347723 | |
| Dispersion correction | -0.030990626 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.19969 | 24.34597 | -1.85372 |
| y | -44.41947 | 42.25316 | -2.16632 |
| z | -33.42023 | 31.17062 | -2.24960 |
| μ [Debye] | 9.23128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21394 | Eh |
| Final Single Point Energy | -1805.24493063 | |
| CPCM Dielectric | -0.03982756 | Eh |
| Nuclear Repulsion | 3112.04261433 | Eh |
| Dispersion correction | -0.030990626 | Eh |
Report data
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