GENERAL INFO
| Title: | flumiclorac-pentyl_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363787 |
| 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 | 1.721072 |
| F2 | C19 | 1.335798 |
| O3 | C15 | 1.204342 |
| O4 | C16 | 1.204750 |
| O5 | C20 | 1.347284 |
| O5 | C28 | 1.406571 |
| O6 | C29 | 1.314693 |
| O6 | C26 | 1.443117 |
| O7 | C29 | 1.207102 |
| N8 | C15 | 1.393141 |
| N8 | C16 | 1.392440 |
| N8 | C17 | 1.403158 |
| C9 | C10 | 1.527970 |
| C9 | C11 | 1.529307 |
| C9 | H31 | 1.090438 |
| C9 | H30 | 1.093600 |
| C10 | H32 | 1.093830 |
| C10 | C12 | 1.529516 |
| C10 | H33 | 1.090581 |
| C11 | H35 | 1.095208 |
| C11 | H34 | 1.092531 |
| C11 | C13 | 1.482342 |
| C12 | C14 | 1.482964 |
| C12 | H36 | 1.092863 |
| C12 | H37 | 1.094679 |
| C13 | C14 | 1.333840 |
| C13 | C15 | 1.482681 |
| C14 | C16 | 1.482052 |
| C17 | C18 | 1.389570 |
| C17 | C19 | 1.382464 |
| C18 | H38 | 1.081610 |
| C18 | C20 | 1.387040 |
| C19 | C22 | 1.378819 |
| C20 | C24 | 1.397627 |
| C21 | H39 | 1.093906 |
| C21 | C23 | 1.524225 |
| C21 | H40 | 1.094370 |
| C21 | C25 | 1.523679 |
| C22 | C24 | 1.382250 |
| C22 | H43 | 1.081877 |
| C23 | H42 | 1.094233 |
| C23 | C26 | 1.514386 |
| C23 | H41 | 1.094304 |
| C25 | H45 | 1.094099 |
| C25 | H44 | 1.093819 |
| C25 | C27 | 1.520786 |
| C26 | H46 | 1.090340 |
| C26 | H47 | 1.088866 |
| C27 | H50 | 1.091762 |
| C27 | H49 | 1.091066 |
| C27 | H48 | 1.092114 |
| C28 | C29 | 1.515030 |
| C28 | H52 | 1.091397 |
| C28 | H51 | 1.094584 |
Solvation input
| CPCM Dielectric | -0.04525184Eh |
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 | -1805.20560230 | Eh |
| Nuclear Repulsion | 3142.73133968 | Eh |
| Electronic Energy | -4947.93694197 | Eh |
| One Electron Energy | -8723.08803306 | Eh |
| Two Electron Energy | 3775.15109109 | Eh |
| Potential Energy | -3604.14756459 | Eh |
| Kinetic Energy | 1798.94196230 | Eh |
| Virial Ratio | 2.00348185 | |
| Dispersion correction | -0.032638683 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.51468 | 30.74785 | -1.76684 |
| y | -33.18799 | 32.45340 | -0.73460 |
| z | -29.48890 | 28.41657 | -1.07234 |
| μ [Debye] | 5.57532 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2056023 | Eh |
| Final Single Point Energy | -1805.23824098 | |
| CPCM Dielectric | -0.04525184 | Eh |
| Nuclear Repulsion | 3142.73133968 | Eh |
| Dispersion correction | -0.032638683 | Eh |
Report data
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