GENERAL INFO
| Title: | carfentrazone-ethyl_CONF293_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364379 |
| 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 | 1.785461 |
| Cl2 | C18 | 1.728912 |
| F3 | C20 | 1.332018 |
| F4 | C22 | 1.350623 |
| F5 | C22 | 1.350954 |
| O6 | C24 | 1.317982 |
| O6 | C25 | 1.442007 |
| O7 | C17 | 1.215288 |
| O8 | C24 | 1.203348 |
| N9 | C14 | 1.401981 |
| N9 | N11 | 1.366292 |
| N9 | C17 | 1.359451 |
| N10 | C19 | 1.384267 |
| N10 | C22 | 1.417181 |
| N10 | C17 | 1.385448 |
| N11 | C19 | 1.283762 |
| C12 | C18 | 1.393466 |
| C12 | C13 | 1.503854 |
| C12 | C15 | 1.390322 |
| C13 | H28 | 1.088152 |
| C13 | H27 | 1.089992 |
| C13 | C16 | 1.536910 |
| C14 | C15 | 1.382779 |
| C14 | C20 | 1.386826 |
| C15 | H29 | 1.083082 |
| C16 | H30 | 1.089126 |
| C16 | C24 | 1.518501 |
| C18 | C21 | 1.386941 |
| C19 | C23 | 1.476599 |
| C20 | C21 | 1.375451 |
| C21 | H31 | 1.081583 |
| C22 | H32 | 1.088759 |
| C23 | H35 | 1.089526 |
| C23 | H33 | 1.086985 |
| C23 | H34 | 1.089468 |
| C25 | H36 | 1.089165 |
| C25 | C26 | 1.509811 |
| C25 | H37 | 1.090989 |
| C26 | H38 | 1.088933 |
| C26 | H40 | 1.089922 |
| C26 | H39 | 1.089965 |
Solvation input
| CPCM Dielectric | -0.04273426Eh |
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 | -2190.10451144 | Eh |
| Nuclear Repulsion | 2821.86862585 | Eh |
| Electronic Energy | -5011.97313729 | Eh |
| One Electron Energy | -8625.61447963 | Eh |
| Two Electron Energy | 3613.64134234 | Eh |
| Potential Energy | -4374.01468834 | Eh |
| Kinetic Energy | 2183.91017689 | Eh |
| Virial Ratio | 2.00283635 | |
| Dispersion correction | -0.023743731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.10368 | 2.44684 | 2.55051 |
| y | 9.49997 | -9.97866 | -0.47869 |
| z | 1.83721 | -0.92476 | 0.91244 |
| μ [Debye] | 6.99194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10451144 | Eh |
| Final Single Point Energy | -2190.12825517 | |
| CPCM Dielectric | -0.04273426 | Eh |
| Nuclear Repulsion | 2821.86862585 | Eh |
| Dispersion correction | -0.023743731 | Eh |
Report data
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