GENERAL INFO
| Title: | carfentrazone-ethyl_CONF219_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364400 |
| 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 | 1.802080 |
| Cl2 | C18 | 1.729373 |
| F3 | C20 | 1.332690 |
| F4 | C22 | 1.350657 |
| F5 | C22 | 1.350689 |
| O6 | C25 | 1.442262 |
| O6 | C24 | 1.316134 |
| O7 | C17 | 1.213728 |
| O8 | C24 | 1.205718 |
| N9 | C14 | 1.402327 |
| N9 | C17 | 1.362072 |
| N9 | N11 | 1.367299 |
| N10 | C22 | 1.415785 |
| N10 | C19 | 1.382983 |
| N10 | C17 | 1.387330 |
| N11 | C19 | 1.282758 |
| C12 | C13 | 1.499898 |
| C12 | C18 | 1.393333 |
| C12 | C15 | 1.388380 |
| C13 | H27 | 1.088966 |
| C13 | H28 | 1.092956 |
| C13 | C16 | 1.522391 |
| C14 | C15 | 1.386466 |
| C14 | C20 | 1.386200 |
| C15 | H29 | 1.081922 |
| C16 | H30 | 1.088314 |
| C16 | C24 | 1.516776 |
| C18 | C21 | 1.385282 |
| C19 | C23 | 1.476964 |
| C20 | C21 | 1.378142 |
| C21 | H31 | 1.081666 |
| C22 | H32 | 1.087896 |
| C23 | H35 | 1.089329 |
| C23 | H34 | 1.086956 |
| C23 | H33 | 1.089250 |
| C25 | H37 | 1.087949 |
| C25 | H36 | 1.090095 |
| C25 | C26 | 1.509920 |
| C26 | H40 | 1.089930 |
| C26 | H38 | 1.089618 |
| C26 | H39 | 1.090072 |
Solvation input
| CPCM Dielectric | -0.04080787Eh |
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 | -2190.10748411 | Eh |
| Nuclear Repulsion | 2706.85865165 | Eh |
| Electronic Energy | -4896.96613575 | Eh |
| One Electron Energy | -8395.89082580 | Eh |
| Two Electron Energy | 3498.92469005 | Eh |
| Potential Energy | -4374.00802936 | Eh |
| Kinetic Energy | 2183.90054526 | Eh |
| Virial Ratio | 2.00284213 | |
| Dispersion correction | -0.020646635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.97575 | 17.74302 | 0.76727 |
| y | 24.54333 | -23.50492 | 1.03842 |
| z | 18.58721 | -15.97915 | 2.60807 |
| μ [Debye] | 7.39703 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10748411 | Eh |
| Final Single Point Energy | -2190.12813074 | |
| CPCM Dielectric | -0.04080787 | Eh |
| Nuclear Repulsion | 2706.85865165 | Eh |
| Dispersion correction | -0.020646635 | Eh |
Report data
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