GENERAL INFO
| Title: | flumiclorac-pentyl_CONF136_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363829 |
| 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 | 1.721387 |
| F2 | C19 | 1.335642 |
| O3 | C15 | 1.203999 |
| O4 | C16 | 1.204746 |
| O5 | C28 | 1.405421 |
| O5 | C20 | 1.347742 |
| O6 | C26 | 1.442198 |
| O6 | C29 | 1.316801 |
| O7 | C29 | 1.205322 |
| N8 | C16 | 1.393148 |
| N8 | C15 | 1.393094 |
| N8 | C17 | 1.403982 |
| C9 | H30 | 1.090418 |
| C9 | C11 | 1.529950 |
| C9 | H31 | 1.093252 |
| C9 | C10 | 1.527884 |
| C10 | H32 | 1.090437 |
| C10 | C12 | 1.528663 |
| C10 | H33 | 1.093778 |
| C11 | H35 | 1.092339 |
| C11 | H34 | 1.094524 |
| C11 | C13 | 1.482677 |
| C12 | H37 | 1.092085 |
| C12 | H36 | 1.094444 |
| C12 | C14 | 1.482665 |
| C13 | C14 | 1.333866 |
| C13 | C15 | 1.482563 |
| C14 | C16 | 1.481404 |
| C17 | C19 | 1.383200 |
| C17 | C18 | 1.389903 |
| C18 | C20 | 1.387051 |
| C18 | H38 | 1.082126 |
| C19 | C22 | 1.378988 |
| C20 | C24 | 1.397272 |
| C21 | C23 | 1.524122 |
| C21 | H40 | 1.094516 |
| C21 | H39 | 1.095365 |
| C21 | C25 | 1.523296 |
| C22 | H43 | 1.081753 |
| C22 | C24 | 1.381629 |
| C23 | H42 | 1.092682 |
| C23 | H41 | 1.094445 |
| C23 | C26 | 1.514125 |
| C25 | H44 | 1.093864 |
| C25 | C27 | 1.520353 |
| C25 | H45 | 1.093741 |
| C26 | H47 | 1.089155 |
| C26 | H46 | 1.090984 |
| C27 | H50 | 1.091761 |
| C27 | H49 | 1.091909 |
| C27 | H48 | 1.090826 |
| C28 | H52 | 1.094382 |
| C28 | H51 | 1.091644 |
| C28 | C29 | 1.514014 |
Solvation input
| CPCM Dielectric | -0.04952238Eh |
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 | -1805.20637737 | Eh |
| Nuclear Repulsion | 3068.56207929 | Eh |
| Electronic Energy | -4873.76845666 | Eh |
| One Electron Energy | -8575.93112998 | Eh |
| Two Electron Energy | 3702.16267332 | Eh |
| Potential Energy | -3604.15777597 | Eh |
| Kinetic Energy | 1798.95139860 | Eh |
| Virial Ratio | 2.00347701 | |
| Dispersion correction | -0.029324892 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.32672 | 26.84077 | -1.48595 |
| y | -41.25637 | 39.68090 | -1.57547 |
| z | -40.79137 | 37.79264 | -2.99873 |
| μ [Debye] | 9.40210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20637737 | Eh |
| Final Single Point Energy | -1805.23570226 | |
| CPCM Dielectric | -0.04952238 | Eh |
| Nuclear Repulsion | 3068.56207929 | Eh |
| Dispersion correction | -0.029324892 | Eh |
Report data
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