GENERAL INFO
| Title: | flumiclorac-pentyl_CONF256_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363804 |
| 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 | 1.721182 |
| F2 | C19 | 1.335841 |
| O3 | C15 | 1.204393 |
| O4 | C16 | 1.203892 |
| O5 | C20 | 1.347992 |
| O5 | C28 | 1.406048 |
| O6 | C26 | 1.442242 |
| O6 | C29 | 1.316964 |
| O7 | C29 | 1.205204 |
| N8 | C15 | 1.394099 |
| N8 | C16 | 1.394197 |
| N8 | C17 | 1.403586 |
| C9 | C11 | 1.529310 |
| C9 | C10 | 1.528199 |
| C9 | H30 | 1.090320 |
| C9 | H31 | 1.093242 |
| C10 | H32 | 1.090171 |
| C10 | H33 | 1.093508 |
| C10 | C12 | 1.529762 |
| C11 | H35 | 1.092127 |
| C11 | C13 | 1.482257 |
| C11 | H34 | 1.095121 |
| C12 | C14 | 1.482829 |
| C12 | H36 | 1.094300 |
| C12 | H37 | 1.092128 |
| C13 | C14 | 1.333566 |
| C13 | C15 | 1.481613 |
| C14 | C16 | 1.482163 |
| C17 | C18 | 1.390083 |
| C17 | C19 | 1.382917 |
| C18 | C20 | 1.386806 |
| C18 | H38 | 1.081320 |
| C19 | C22 | 1.379419 |
| C20 | C24 | 1.397365 |
| C21 | C23 | 1.527782 |
| C21 | H40 | 1.094118 |
| C21 | H39 | 1.094248 |
| C21 | C25 | 1.526452 |
| C22 | H43 | 1.081754 |
| C22 | C24 | 1.381864 |
| C23 | H41 | 1.092998 |
| C23 | H42 | 1.093066 |
| C23 | C26 | 1.514212 |
| C25 | H45 | 1.092757 |
| C25 | C27 | 1.521084 |
| C25 | H44 | 1.093449 |
| C26 | H47 | 1.090128 |
| C26 | H46 | 1.089287 |
| C27 | H50 | 1.091146 |
| C27 | H48 | 1.090662 |
| C27 | H49 | 1.092151 |
| C28 | H51 | 1.092009 |
| C28 | H52 | 1.094006 |
| C28 | C29 | 1.515230 |
Solvation input
| CPCM Dielectric | -0.04844407Eh |
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 | -1805.20407489 | Eh |
| Nuclear Repulsion | 3125.75288892 | Eh |
| Electronic Energy | -4930.95696381 | Eh |
| One Electron Energy | -8689.45050640 | Eh |
| Two Electron Energy | 3758.49354259 | Eh |
| Potential Energy | -3604.14208010 | Eh |
| Kinetic Energy | 1798.93800521 | Eh |
| Virial Ratio | 2.00348320 | |
| Dispersion correction | -0.031930336 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.66633 | 30.81688 | -1.84945 |
| y | -49.37905 | 46.93371 | -2.44534 |
| z | -13.79125 | 11.56427 | -2.22697 |
| μ [Debye] | 9.63189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20407489 | Eh |
| Final Single Point Energy | -1805.23600523 | |
| CPCM Dielectric | -0.04844407 | Eh |
| Nuclear Repulsion | 3125.75288892 | Eh |
| Dispersion correction | -0.031930336 | Eh |
Report data
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