GENERAL INFO
| Title: | flumiclorac-pentyl_CONF102_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363840 |
| 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 | 1.721161 |
| F2 | C19 | 1.335602 |
| O3 | C15 | 1.204152 |
| O4 | C16 | 1.204539 |
| O5 | C28 | 1.406322 |
| O5 | C20 | 1.348302 |
| O6 | C29 | 1.316779 |
| O6 | C26 | 1.444275 |
| O7 | C29 | 1.204754 |
| N8 | C16 | 1.392371 |
| N8 | C15 | 1.391916 |
| N8 | C17 | 1.403511 |
| C9 | C10 | 1.527531 |
| C9 | H31 | 1.090351 |
| C9 | H30 | 1.093121 |
| C9 | C11 | 1.529901 |
| C10 | H32 | 1.093055 |
| C10 | H33 | 1.090284 |
| C10 | C12 | 1.529466 |
| C11 | C13 | 1.482068 |
| C11 | H35 | 1.093764 |
| C11 | H34 | 1.091766 |
| C12 | H37 | 1.095112 |
| C12 | C14 | 1.482306 |
| C12 | H36 | 1.092193 |
| C13 | C15 | 1.482856 |
| C13 | C14 | 1.333367 |
| C14 | C16 | 1.481321 |
| C17 | C19 | 1.382329 |
| C17 | C18 | 1.388229 |
| C18 | C20 | 1.387276 |
| C18 | H38 | 1.081458 |
| C19 | C22 | 1.378955 |
| C20 | C24 | 1.396951 |
| C21 | H39 | 1.093809 |
| C21 | H40 | 1.092952 |
| C21 | C23 | 1.524589 |
| C21 | C25 | 1.525296 |
| C22 | H43 | 1.081764 |
| C22 | C24 | 1.382036 |
| C23 | C26 | 1.513823 |
| C23 | H41 | 1.092691 |
| C23 | H42 | 1.094600 |
| C25 | H45 | 1.093538 |
| C25 | H44 | 1.093842 |
| C25 | C27 | 1.521501 |
| C26 | H47 | 1.089032 |
| C26 | H46 | 1.090210 |
| C27 | H50 | 1.090849 |
| C27 | H48 | 1.092519 |
| C27 | H49 | 1.090579 |
| C28 | H51 | 1.091982 |
| C28 | H52 | 1.093525 |
| C28 | C29 | 1.515887 |
Solvation input
| CPCM Dielectric | -0.05001320Eh |
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 | -1805.20533025 | Eh |
| Nuclear Repulsion | 3131.82356238 | Eh |
| Electronic Energy | -4937.02889263 | Eh |
| One Electron Energy | -8701.86368673 | Eh |
| Two Electron Energy | 3764.83479410 | Eh |
| Potential Energy | -3604.17486913 | Eh |
| Kinetic Energy | 1798.96953888 | Eh |
| Virial Ratio | 2.00346631 | |
| Dispersion correction | -0.032504444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.18504 | 33.33035 | -1.85470 |
| y | -45.92021 | 43.50621 | -2.41400 |
| z | -15.85744 | 13.75449 | -2.10295 |
| μ [Debye] | 9.40455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20533025 | Eh |
| Final Single Point Energy | -1805.23783469 | |
| CPCM Dielectric | -0.0500132 | Eh |
| Nuclear Repulsion | 3131.82356238 | Eh |
| Dispersion correction | -0.032504444 | Eh |
Report data
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