GENERAL INFO
| Title: | flumiclorac-pentyl_CONF162_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364008 |
| 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 | 1.721006 |
| F2 | C19 | 1.335027 |
| O3 | C15 | 1.202873 |
| O4 | C16 | 1.202388 |
| O5 | C20 | 1.345441 |
| O5 | C28 | 1.406010 |
| O6 | C26 | 1.440588 |
| O6 | C29 | 1.316300 |
| O7 | C29 | 1.204469 |
| N8 | C16 | 1.392934 |
| N8 | C17 | 1.403168 |
| N8 | C15 | 1.393590 |
| C9 | C11 | 1.529382 |
| C9 | H30 | 1.090736 |
| C9 | C10 | 1.528353 |
| C9 | H31 | 1.093600 |
| C10 | H33 | 1.093753 |
| C10 | H32 | 1.090782 |
| C10 | C12 | 1.530894 |
| C11 | C13 | 1.482985 |
| C11 | H35 | 1.092792 |
| C11 | H34 | 1.094903 |
| C12 | H37 | 1.092881 |
| C12 | H36 | 1.094565 |
| C12 | C14 | 1.482802 |
| C13 | C15 | 1.481830 |
| C13 | C14 | 1.333636 |
| C14 | C16 | 1.484846 |
| C17 | C19 | 1.381740 |
| C17 | C18 | 1.389116 |
| C18 | C20 | 1.387550 |
| C18 | H38 | 1.081758 |
| C19 | C22 | 1.379380 |
| C20 | C24 | 1.397946 |
| C21 | C25 | 1.524094 |
| C21 | H39 | 1.095283 |
| C21 | C23 | 1.524651 |
| C21 | H40 | 1.093920 |
| C22 | H43 | 1.081991 |
| C22 | C24 | 1.381990 |
| C23 | H42 | 1.092846 |
| C23 | C26 | 1.517577 |
| C23 | H41 | 1.094612 |
| C25 | H44 | 1.093600 |
| C25 | H45 | 1.094564 |
| C25 | C27 | 1.521248 |
| C26 | H46 | 1.090376 |
| C26 | H47 | 1.089812 |
| C27 | H49 | 1.092036 |
| C27 | H48 | 1.091026 |
| C27 | H50 | 1.092022 |
| C28 | H51 | 1.094128 |
| C28 | H52 | 1.092073 |
| C28 | C29 | 1.518165 |
Solvation input
| CPCM Dielectric | -0.03566728Eh |
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 | -1805.21423443 | Eh |
| Nuclear Repulsion | 3096.54773695 | Eh |
| Electronic Energy | -4901.76197138 | Eh |
| One Electron Energy | -8630.95706937 | Eh |
| Two Electron Energy | 3729.19509798 | Eh |
| Potential Energy | -3604.17548434 | Eh |
| Kinetic Energy | 1798.96124990 | Eh |
| Virial Ratio | 2.00347589 | |
| Dispersion correction | -0.029417115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.38111 | 26.84513 | -1.53598 |
| y | -40.01779 | 39.04482 | -0.97298 |
| z | -27.80510 | 27.07836 | -0.72674 |
| μ [Debye] | 4.97704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21423443 | Eh |
| Final Single Point Energy | -1805.24365155 | |
| CPCM Dielectric | -0.03566728 | Eh |
| Nuclear Repulsion | 3096.54773695 | Eh |
| Dispersion correction | -0.029417115 | Eh |
Report data
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