GENERAL INFO
| Title: | carfentrazone-ethyl_CONF257_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364386 |
| 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 | 1.784363 |
| Cl2 | C18 | 1.729552 |
| F3 | C20 | 1.332223 |
| F4 | C22 | 1.350222 |
| F5 | C22 | 1.349024 |
| O6 | C24 | 1.317034 |
| O6 | C25 | 1.442255 |
| O7 | C17 | 1.213615 |
| O8 | C24 | 1.203522 |
| N9 | N11 | 1.367121 |
| N9 | C17 | 1.362110 |
| N9 | C14 | 1.401759 |
| N10 | C19 | 1.382909 |
| N10 | C17 | 1.386219 |
| N10 | C22 | 1.417457 |
| N11 | C19 | 1.283429 |
| C12 | C13 | 1.502060 |
| C12 | C18 | 1.392610 |
| C12 | C15 | 1.388860 |
| C13 | C16 | 1.535606 |
| C13 | H27 | 1.089949 |
| C13 | H28 | 1.089581 |
| C14 | C15 | 1.386481 |
| C14 | C20 | 1.387137 |
| C15 | H29 | 1.082851 |
| C16 | C24 | 1.519096 |
| C16 | H30 | 1.090271 |
| C18 | C21 | 1.383894 |
| C19 | C23 | 1.476809 |
| C20 | C21 | 1.377492 |
| C21 | H31 | 1.081555 |
| C22 | H32 | 1.088066 |
| C23 | H35 | 1.089361 |
| C23 | H33 | 1.086874 |
| C23 | H34 | 1.089463 |
| C25 | H37 | 1.091279 |
| C25 | C26 | 1.506481 |
| C25 | H36 | 1.091194 |
| C26 | H39 | 1.089835 |
| C26 | H40 | 1.090384 |
| C26 | H38 | 1.089552 |
Solvation input
| CPCM Dielectric | -0.04441842Eh |
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 | -2190.10742364 | Eh |
| Nuclear Repulsion | 2784.37053059 | Eh |
| Electronic Energy | -4974.47795424 | Eh |
| One Electron Energy | -8550.36585781 | Eh |
| Two Electron Energy | 3575.88790358 | Eh |
| Potential Energy | -4374.01835310 | Eh |
| Kinetic Energy | 2183.91092946 | Eh |
| Virial Ratio | 2.00283734 | |
| Dispersion correction | -0.023127839 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.51472 | 7.58513 | 2.07041 |
| y | 15.87426 | -14.69192 | 1.18234 |
| z | -1.16419 | 1.28552 | 0.12133 |
| μ [Debye] | 6.06807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10742364 | Eh |
| Final Single Point Energy | -2190.13055148 | |
| CPCM Dielectric | -0.04441842 | Eh |
| Nuclear Repulsion | 2784.37053059 | Eh |
| Dispersion correction | -0.023127839 | Eh |
Report data
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