GENERAL INFO
| Title: | carfentrazone-ethyl_CONF172_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364415 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.790496 |
| Cl2 | C18 | 1.728521 |
| F3 | C20 | 1.331937 |
| F4 | C22 | 1.348746 |
| F5 | C22 | 1.351163 |
| O6 | C25 | 1.443173 |
| O6 | C24 | 1.317780 |
| O7 | C17 | 1.214824 |
| O8 | C24 | 1.203962 |
| N9 | C14 | 1.401706 |
| N9 | N11 | 1.366493 |
| N9 | C17 | 1.359988 |
| N10 | C19 | 1.383628 |
| N10 | C22 | 1.416528 |
| N10 | C17 | 1.385882 |
| N11 | C19 | 1.283293 |
| C12 | C18 | 1.393935 |
| C12 | C13 | 1.505760 |
| C12 | C15 | 1.391104 |
| C13 | H28 | 1.088001 |
| C13 | H27 | 1.090512 |
| C13 | C16 | 1.529890 |
| C14 | C15 | 1.383449 |
| C14 | C20 | 1.386549 |
| C15 | H29 | 1.083104 |
| C16 | H30 | 1.088557 |
| C16 | C24 | 1.517830 |
| C18 | C21 | 1.387128 |
| C19 | C23 | 1.476758 |
| C20 | C21 | 1.375662 |
| C21 | H31 | 1.081585 |
| C22 | H32 | 1.088207 |
| C23 | H33 | 1.089337 |
| C23 | H34 | 1.086672 |
| C23 | H35 | 1.089347 |
| C25 | H37 | 1.087934 |
| C25 | C26 | 1.509912 |
| C25 | H36 | 1.089977 |
| C26 | H39 | 1.090757 |
| C26 | H38 | 1.090287 |
| C26 | H40 | 1.089644 |
Solvation input
| CPCM Dielectric | -0.04291121Eh |
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 | -2190.10704527 | Eh |
| Nuclear Repulsion | 2821.88623916 | Eh |
| Electronic Energy | -5011.99328443 | Eh |
| One Electron Energy | -8625.68625793 | Eh |
| Two Electron Energy | 3613.69297350 | Eh |
| Potential Energy | -4374.01529051 | Eh |
| Kinetic Energy | 2183.90824524 | Eh |
| Virial Ratio | 2.00283840 | |
| Dispersion correction | -0.024353018 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.29704 | 2.16778 | 2.46481 |
| y | 6.58161 | -6.82798 | -0.24637 |
| z | 0.48895 | 0.43975 | 0.92870 |
| μ [Debye] | 6.72424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10704527 | Eh |
| Final Single Point Energy | -2190.13139829 | |
| CPCM Dielectric | -0.04291121 | Eh |
| Nuclear Repulsion | 2821.88623916 | Eh |
| Dispersion correction | -0.024353018 | Eh |
Report data
This HTML file
