GENERAL INFO
| Title: | carfentrazone-ethyl_CONF246_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364389 |
| 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 | 1.804756 |
| Cl2 | C18 | 1.729083 |
| F3 | C20 | 1.331948 |
| F4 | C22 | 1.349280 |
| F5 | C22 | 1.352196 |
| O6 | C24 | 1.314627 |
| O6 | C25 | 1.443724 |
| O7 | C17 | 1.214477 |
| O8 | C24 | 1.205962 |
| N9 | C17 | 1.360542 |
| N9 | C14 | 1.402297 |
| N9 | N11 | 1.367082 |
| N10 | C19 | 1.383481 |
| N10 | C17 | 1.386680 |
| N10 | C22 | 1.417912 |
| N11 | C19 | 1.283501 |
| C12 | C13 | 1.503973 |
| C12 | C18 | 1.394757 |
| C12 | C15 | 1.389017 |
| C13 | C16 | 1.519266 |
| C13 | H28 | 1.089553 |
| C13 | H27 | 1.090567 |
| C14 | C20 | 1.385389 |
| C14 | C15 | 1.385705 |
| C15 | H29 | 1.081787 |
| C16 | C24 | 1.518055 |
| C16 | H30 | 1.088808 |
| C18 | C21 | 1.385275 |
| C19 | C23 | 1.476621 |
| C20 | C21 | 1.377992 |
| C21 | H31 | 1.081813 |
| C22 | H32 | 1.088030 |
| C23 | H35 | 1.089459 |
| C23 | H33 | 1.086744 |
| C23 | H34 | 1.089096 |
| C25 | H36 | 1.091129 |
| C25 | H37 | 1.091304 |
| C25 | C26 | 1.505742 |
| C26 | H40 | 1.089915 |
| C26 | H39 | 1.089939 |
| C26 | H38 | 1.089722 |
Solvation input
| CPCM Dielectric | -0.03921233Eh |
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 | -2190.10946323 | Eh |
| Nuclear Repulsion | 2729.32350505 | Eh |
| Electronic Energy | -4919.43296828 | Eh |
| One Electron Energy | -8440.93178662 | Eh |
| Two Electron Energy | 3521.49881834 | Eh |
| Potential Energy | -4373.99907357 | Eh |
| Kinetic Energy | 2183.88961034 | Eh |
| Virial Ratio | 2.00284806 | |
| Dispersion correction | -0.020565289 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.36495 | 7.59382 | 0.22887 |
| y | 24.87360 | -23.54860 | 1.32501 |
| z | 10.73492 | -9.54151 | 1.19341 |
| μ [Debye] | 4.56977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10946323 | Eh |
| Final Single Point Energy | -2190.13002852 | |
| CPCM Dielectric | -0.03921233 | Eh |
| Nuclear Repulsion | 2729.32350505 | Eh |
| Dispersion correction | -0.020565289 | Eh |
Report data
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