GENERAL INFO
| Title: | flumiclorac-pentyl_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364003 |
| 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 | 1.721697 |
| F2 | C19 | 1.334984 |
| O3 | C15 | 1.202542 |
| O4 | C16 | 1.201821 |
| O5 | C20 | 1.344816 |
| O5 | C28 | 1.403320 |
| O6 | C29 | 1.316386 |
| O6 | C26 | 1.441038 |
| O7 | C29 | 1.203138 |
| N8 | C15 | 1.395131 |
| N8 | C16 | 1.395284 |
| N8 | C17 | 1.403813 |
| C9 | C10 | 1.527757 |
| C9 | C11 | 1.529603 |
| C9 | H31 | 1.091028 |
| C9 | H30 | 1.093819 |
| C10 | H32 | 1.094122 |
| C10 | C12 | 1.530372 |
| C10 | H33 | 1.090947 |
| C11 | C13 | 1.483209 |
| C11 | H35 | 1.095282 |
| C11 | H34 | 1.092597 |
| C12 | C14 | 1.483298 |
| C12 | H36 | 1.092605 |
| C12 | H37 | 1.094990 |
| C13 | C14 | 1.333345 |
| C13 | C15 | 1.482402 |
| C14 | C16 | 1.484425 |
| C17 | C19 | 1.383159 |
| C17 | C18 | 1.390733 |
| C18 | C20 | 1.387240 |
| C18 | H38 | 1.081202 |
| C19 | C22 | 1.379948 |
| C20 | C24 | 1.397337 |
| C21 | C23 | 1.524546 |
| C21 | H39 | 1.094817 |
| C21 | H40 | 1.094634 |
| C21 | C25 | 1.525921 |
| C22 | C24 | 1.381225 |
| C22 | H43 | 1.082107 |
| C23 | H41 | 1.091157 |
| C23 | H42 | 1.095193 |
| C23 | C26 | 1.516833 |
| C25 | H44 | 1.094447 |
| C25 | C27 | 1.522522 |
| C25 | H45 | 1.093901 |
| C26 | H46 | 1.089352 |
| C26 | H47 | 1.091953 |
| C27 | H50 | 1.091017 |
| C27 | H48 | 1.091377 |
| C27 | H49 | 1.091815 |
| C28 | C29 | 1.516170 |
| C28 | H51 | 1.094561 |
| C28 | H52 | 1.093049 |
Solvation input
| CPCM Dielectric | -0.04000080Eh |
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 | -1805.21492377 | Eh |
| Nuclear Repulsion | 3119.88618272 | Eh |
| Electronic Energy | -4925.10110649 | Eh |
| One Electron Energy | -8677.66581585 | Eh |
| Two Electron Energy | 3752.56470936 | Eh |
| Potential Energy | -3604.15512073 | Eh |
| Kinetic Energy | 1798.94019696 | Eh |
| Virial Ratio | 2.00348801 | |
| Dispersion correction | -0.031999888 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.76872 | 29.68705 | -2.08168 |
| y | -39.17814 | 36.32389 | -2.85425 |
| z | -31.71850 | 31.15983 | -0.55867 |
| μ [Debye] | 9.09106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21492377 | Eh |
| Final Single Point Energy | -1805.24692365 | |
| CPCM Dielectric | -0.0400008 | Eh |
| Nuclear Repulsion | 3119.88618272 | Eh |
| Dispersion correction | -0.031999888 | Eh |
Report data
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