GENERAL INFO
| Title: | carfentrazone-ethyl_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364369 |
| 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 | 1.800309 |
| Cl2 | C18 | 1.728921 |
| F3 | C20 | 1.331946 |
| F4 | C22 | 1.351041 |
| F5 | C22 | 1.349471 |
| O6 | C25 | 1.444268 |
| O6 | C24 | 1.314834 |
| O7 | C17 | 1.213459 |
| O8 | C24 | 1.206302 |
| N9 | C14 | 1.401797 |
| N9 | C17 | 1.363025 |
| N9 | N11 | 1.365913 |
| N10 | C22 | 1.417173 |
| N10 | C17 | 1.387046 |
| N10 | C19 | 1.382474 |
| N11 | C19 | 1.282912 |
| C12 | C13 | 1.505126 |
| C12 | C15 | 1.389799 |
| C12 | C18 | 1.394456 |
| C13 | H28 | 1.089307 |
| C13 | C16 | 1.525400 |
| C13 | H27 | 1.091338 |
| C14 | C20 | 1.386191 |
| C14 | C15 | 1.387172 |
| C15 | H29 | 1.082291 |
| C16 | H30 | 1.087313 |
| C16 | C24 | 1.515955 |
| C18 | C21 | 1.384251 |
| C19 | C23 | 1.476632 |
| C20 | C21 | 1.378015 |
| C21 | H31 | 1.081809 |
| C22 | H32 | 1.088098 |
| C23 | H34 | 1.089274 |
| C23 | H33 | 1.086819 |
| C23 | H35 | 1.089271 |
| C25 | H37 | 1.090475 |
| C25 | C26 | 1.509387 |
| C25 | H36 | 1.087805 |
| C26 | H38 | 1.088979 |
| C26 | H40 | 1.090764 |
| C26 | H39 | 1.088780 |
Solvation input
| CPCM Dielectric | -0.03901954Eh |
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 | -2190.10603751 | Eh |
| Nuclear Repulsion | 2787.53055183 | Eh |
| Electronic Energy | -4977.63658934 | Eh |
| One Electron Energy | -8556.74917695 | Eh |
| Two Electron Energy | 3579.11258761 | Eh |
| Potential Energy | -4374.00768384 | Eh |
| Kinetic Energy | 2183.90164633 | Eh |
| Virial Ratio | 2.00284097 | |
| Dispersion correction | -0.023140269 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.64709 | 0.85389 | 1.50098 |
| y | 22.26079 | -20.46605 | 1.79473 |
| z | 5.96857 | -6.55193 | -0.58336 |
| μ [Debye] | 6.12901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10603751 | Eh |
| Final Single Point Energy | -2190.12917778 | |
| CPCM Dielectric | -0.03901954 | Eh |
| Nuclear Repulsion | 2787.53055183 | Eh |
| Dispersion correction | -0.023140269 | Eh |
Report data
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