GENERAL INFO
| Title: | flumiclorac-pentyl_CONF201_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363813 |
| 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 | 1.721084 |
| F2 | C19 | 1.334916 |
| O3 | C15 | 1.204347 |
| O4 | C16 | 1.204491 |
| O5 | C28 | 1.407994 |
| O5 | C20 | 1.348841 |
| O6 | C26 | 1.443047 |
| O6 | C29 | 1.316243 |
| O7 | C29 | 1.205485 |
| N8 | C16 | 1.392543 |
| N8 | C15 | 1.391995 |
| N8 | C17 | 1.405074 |
| C9 | C11 | 1.529683 |
| C9 | H30 | 1.090457 |
| C9 | H31 | 1.093425 |
| C9 | C10 | 1.527890 |
| C10 | H33 | 1.093438 |
| C10 | C12 | 1.529748 |
| C10 | H32 | 1.090476 |
| C11 | C13 | 1.482301 |
| C11 | H35 | 1.092610 |
| C11 | H34 | 1.094436 |
| C12 | H36 | 1.094741 |
| C12 | H37 | 1.092315 |
| C12 | C14 | 1.482643 |
| C13 | C14 | 1.334125 |
| C13 | C15 | 1.482147 |
| C14 | C16 | 1.482997 |
| C17 | C19 | 1.381745 |
| C17 | C18 | 1.388305 |
| C18 | C20 | 1.386289 |
| C18 | H38 | 1.081612 |
| C19 | C22 | 1.380123 |
| C20 | C24 | 1.397173 |
| C21 | C25 | 1.523017 |
| C21 | H39 | 1.094632 |
| C21 | C23 | 1.525977 |
| C21 | H40 | 1.094931 |
| C22 | H43 | 1.081804 |
| C22 | C24 | 1.382212 |
| C23 | H41 | 1.094234 |
| C23 | H42 | 1.091423 |
| C23 | C26 | 1.518455 |
| C25 | H44 | 1.093300 |
| C25 | C27 | 1.520502 |
| C25 | H45 | 1.094389 |
| C26 | H47 | 1.088117 |
| C26 | H46 | 1.091246 |
| C27 | H48 | 1.092139 |
| C27 | H49 | 1.090644 |
| C27 | H50 | 1.091661 |
| C28 | H51 | 1.092042 |
| C28 | H52 | 1.093295 |
| C28 | C29 | 1.517288 |
Solvation input
| CPCM Dielectric | -0.04996355Eh |
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 | -1805.20451983 | Eh |
| Nuclear Repulsion | 3143.79643669 | Eh |
| Electronic Energy | -4949.00095652 | Eh |
| One Electron Energy | -8725.48881069 | Eh |
| Two Electron Energy | 3776.48785417 | Eh |
| Potential Energy | -3604.15358173 | Eh |
| Kinetic Energy | 1798.94906190 | Eh |
| Virial Ratio | 2.00347728 | |
| Dispersion correction | -0.032709850 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.72343 | 29.90526 | -1.81818 |
| y | -33.45208 | 32.04657 | -1.40551 |
| z | -41.53495 | 38.50902 | -3.02593 |
| μ [Debye] | 9.65798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20451983 | Eh |
| Final Single Point Energy | -1805.23722968 | |
| CPCM Dielectric | -0.04996355 | Eh |
| Nuclear Repulsion | 3143.79643669 | Eh |
| Dispersion correction | -0.032709850 | Eh |
Report data
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