GENERAL INFO
| Title: | flumiclorac-pentyl_CONF454_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363781 |
| 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 | 1.720638 |
| F2 | C19 | 1.334961 |
| O3 | C15 | 1.204307 |
| O4 | C16 | 1.204195 |
| O5 | C20 | 1.349150 |
| O5 | C28 | 1.408282 |
| O6 | C29 | 1.318256 |
| O6 | C26 | 1.443563 |
| O7 | C29 | 1.205200 |
| N8 | C15 | 1.393901 |
| N8 | C16 | 1.394028 |
| N8 | C17 | 1.404076 |
| C9 | C11 | 1.529156 |
| C9 | H31 | 1.090348 |
| C9 | C10 | 1.527744 |
| C9 | H30 | 1.093311 |
| C10 | C12 | 1.529299 |
| C10 | H33 | 1.090296 |
| C10 | H32 | 1.094454 |
| C11 | H35 | 1.095599 |
| C11 | H34 | 1.092214 |
| C11 | C13 | 1.481593 |
| C12 | C14 | 1.482972 |
| C12 | H36 | 1.092212 |
| C12 | H37 | 1.094390 |
| C13 | C14 | 1.333503 |
| C13 | C15 | 1.481401 |
| C14 | C16 | 1.481920 |
| C17 | C18 | 1.389142 |
| C17 | C19 | 1.381616 |
| C18 | C20 | 1.386195 |
| C18 | H38 | 1.080618 |
| C19 | C22 | 1.380274 |
| C20 | C24 | 1.397312 |
| C21 | H40 | 1.093347 |
| C21 | C23 | 1.527744 |
| C21 | H39 | 1.093998 |
| C21 | C25 | 1.525905 |
| C22 | H43 | 1.081944 |
| C22 | C24 | 1.382394 |
| C23 | H42 | 1.093483 |
| C23 | C26 | 1.517334 |
| C23 | H41 | 1.091839 |
| C25 | C27 | 1.521514 |
| C25 | H45 | 1.093531 |
| C25 | H44 | 1.093872 |
| C26 | H46 | 1.088810 |
| C26 | H47 | 1.090898 |
| C27 | H50 | 1.090839 |
| C27 | H49 | 1.092694 |
| C27 | H48 | 1.090551 |
| C28 | C29 | 1.517521 |
| C28 | H51 | 1.093252 |
| C28 | H52 | 1.092090 |
Solvation input
| CPCM Dielectric | -0.04934336Eh |
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 | -1805.20298824 | Eh |
| Nuclear Repulsion | 3134.86315814 | Eh |
| Electronic Energy | -4940.06614637 | Eh |
| One Electron Energy | -8707.27049564 | Eh |
| Two Electron Energy | 3767.20434927 | Eh |
| Potential Energy | -3604.14808515 | Eh |
| Kinetic Energy | 1798.94509691 | Eh |
| Virial Ratio | 2.00347864 | |
| Dispersion correction | -0.032466595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.60933 | 31.41749 | -2.19184 |
| y | -41.61636 | 38.73564 | -2.88072 |
| z | -37.43578 | 36.27339 | -1.16239 |
| μ [Debye] | 9.66346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20298824 | Eh |
| Final Single Point Energy | -1805.23545483 | |
| CPCM Dielectric | -0.04934336 | Eh |
| Nuclear Repulsion | 3134.86315814 | Eh |
| Dispersion correction | -0.032466595 | Eh |
Report data
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