GENERAL INFO
| Title: | flumiclorac-pentyl_CONF385_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363789 |
| 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 | 1.720819 |
| F2 | C19 | 1.335473 |
| O3 | C15 | 1.203914 |
| O4 | C16 | 1.204559 |
| O5 | C20 | 1.349097 |
| O5 | C28 | 1.407910 |
| O6 | C26 | 1.442340 |
| O6 | C29 | 1.315416 |
| O7 | C29 | 1.205622 |
| N8 | C16 | 1.395324 |
| N8 | C15 | 1.392680 |
| N8 | C17 | 1.402114 |
| C9 | C11 | 1.529580 |
| C9 | H31 | 1.090445 |
| C9 | H30 | 1.093347 |
| C9 | C10 | 1.528165 |
| C10 | C12 | 1.529368 |
| C10 | H32 | 1.093458 |
| C10 | H33 | 1.090346 |
| C11 | H35 | 1.094789 |
| C11 | H34 | 1.092193 |
| C11 | C13 | 1.482218 |
| C12 | C14 | 1.482164 |
| C12 | H37 | 1.095645 |
| C12 | H36 | 1.092206 |
| C13 | C14 | 1.333790 |
| C13 | C15 | 1.483140 |
| C14 | C16 | 1.479882 |
| C17 | C18 | 1.388454 |
| C17 | C19 | 1.382703 |
| C18 | C20 | 1.385936 |
| C18 | H38 | 1.081022 |
| C19 | C22 | 1.379923 |
| C20 | C24 | 1.395996 |
| C21 | C25 | 1.522252 |
| C21 | H39 | 1.094090 |
| C21 | C23 | 1.523745 |
| C21 | H40 | 1.095175 |
| C22 | H43 | 1.081892 |
| C22 | C24 | 1.382592 |
| C23 | H42 | 1.093688 |
| C23 | H41 | 1.094085 |
| C23 | C26 | 1.510207 |
| C25 | H44 | 1.094206 |
| C25 | H45 | 1.094014 |
| C25 | C27 | 1.520272 |
| C26 | H47 | 1.091640 |
| C26 | H46 | 1.091596 |
| C27 | H49 | 1.091684 |
| C27 | H48 | 1.092299 |
| C27 | H50 | 1.090741 |
| C28 | H51 | 1.092136 |
| C28 | H52 | 1.093129 |
| C28 | C29 | 1.518200 |
Solvation input
| CPCM Dielectric | -0.04868861Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20604243 | Eh |
| Nuclear Repulsion | 3060.69599421 | Eh |
| Electronic Energy | -4865.90203664 | Eh |
| One Electron Energy | -8559.94745699 | Eh |
| Two Electron Energy | 3694.04542035 | Eh |
| Potential Energy | -3604.16800859 | Eh |
| Kinetic Energy | 1798.96196616 | Eh |
| Virial Ratio | 2.00347093 | |
| Dispersion correction | -0.028320926 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.40685 | 27.61690 | -1.78995 |
| y | -44.88249 | 42.93778 | -1.94471 |
| z | -41.95971 | 39.19121 | -2.76850 |
| μ [Debye] | 9.72895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20604243 | Eh |
| Final Single Point Energy | -1805.23436335 | |
| CPCM Dielectric | -0.04868861 | Eh |
| Nuclear Repulsion | 3060.69599421 | Eh |
| Dispersion correction | -0.028320926 | Eh |
Report data
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