GENERAL INFO
| Title: | carfentrazone-ethyl_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364370 |
| 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 | 1.791167 |
| Cl2 | C18 | 1.728723 |
| F3 | C20 | 1.331990 |
| F4 | C22 | 1.350248 |
| F5 | C22 | 1.349974 |
| O6 | C25 | 1.444191 |
| O6 | C24 | 1.315575 |
| O7 | C17 | 1.214198 |
| O8 | C24 | 1.205115 |
| N9 | C17 | 1.362293 |
| N9 | C14 | 1.401526 |
| N9 | N11 | 1.366830 |
| N10 | C22 | 1.416818 |
| N10 | C17 | 1.385279 |
| N10 | C19 | 1.382629 |
| N11 | C19 | 1.283463 |
| C12 | C18 | 1.394044 |
| C12 | C15 | 1.389071 |
| C12 | C13 | 1.503231 |
| C13 | H28 | 1.090053 |
| C13 | H27 | 1.090275 |
| C13 | C16 | 1.527684 |
| C14 | C20 | 1.385512 |
| C14 | C15 | 1.386123 |
| C15 | H29 | 1.082462 |
| C16 | H30 | 1.088425 |
| C16 | C24 | 1.517855 |
| C18 | C21 | 1.384778 |
| C19 | C23 | 1.476242 |
| C20 | C21 | 1.378482 |
| C21 | H31 | 1.081787 |
| C22 | H32 | 1.087994 |
| C23 | H35 | 1.089242 |
| C23 | H33 | 1.086728 |
| C23 | H34 | 1.089411 |
| C25 | H36 | 1.089964 |
| C25 | C26 | 1.509797 |
| C25 | H37 | 1.088015 |
| C26 | H39 | 1.089591 |
| C26 | H38 | 1.090302 |
| C26 | H40 | 1.089508 |
Solvation input
| CPCM Dielectric | -0.03879746Eh |
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 | -2190.10919656 | Eh |
| Nuclear Repulsion | 2826.49166340 | Eh |
| Electronic Energy | -5016.60085996 | Eh |
| One Electron Energy | -8634.78531250 | Eh |
| Two Electron Energy | 3618.18445254 | Eh |
| Potential Energy | -4374.01674297 | Eh |
| Kinetic Energy | 2183.90754641 | Eh |
| Virial Ratio | 2.00283970 | |
| Dispersion correction | -0.024472846 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.68854 | -2.55877 | 1.12977 |
| y | 11.90381 | -12.09904 | -0.19524 |
| z | -2.50988 | 2.51768 | 0.00780 |
| μ [Debye] | 2.91429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10919656 | Eh |
| Final Single Point Energy | -2190.13366941 | |
| CPCM Dielectric | -0.03879746 | Eh |
| Nuclear Repulsion | 2826.4916634 | Eh |
| Dispersion correction | -0.024472846 | Eh |
Report data
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