GENERAL INFO
| Title: | carfentrazone-ethyl_CONF133_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364431 |
| 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 | 1.794304 |
| Cl2 | C18 | 1.728498 |
| F3 | C20 | 1.331900 |
| F4 | C22 | 1.350862 |
| F5 | C22 | 1.349960 |
| O6 | C25 | 1.442836 |
| O6 | C24 | 1.314686 |
| O7 | C17 | 1.213676 |
| O8 | C24 | 1.206202 |
| N9 | C14 | 1.401572 |
| N9 | C17 | 1.362012 |
| N9 | N11 | 1.367273 |
| N10 | C22 | 1.416857 |
| N10 | C17 | 1.387557 |
| N10 | C19 | 1.382674 |
| N11 | C19 | 1.282883 |
| C12 | C15 | 1.389017 |
| C12 | C18 | 1.393533 |
| C12 | C13 | 1.503160 |
| C13 | H28 | 1.089566 |
| C13 | C16 | 1.529033 |
| C13 | H27 | 1.090170 |
| C14 | C15 | 1.386182 |
| C14 | C20 | 1.386092 |
| C15 | H29 | 1.082328 |
| C16 | H30 | 1.088167 |
| C16 | C24 | 1.516534 |
| C18 | C21 | 1.384662 |
| C19 | C23 | 1.476266 |
| C20 | C21 | 1.378655 |
| C21 | H31 | 1.081842 |
| C22 | H32 | 1.088090 |
| C23 | H35 | 1.089270 |
| C23 | H33 | 1.086817 |
| C23 | H34 | 1.089207 |
| C25 | C26 | 1.509395 |
| C25 | H36 | 1.090160 |
| C25 | H37 | 1.087942 |
| C26 | H39 | 1.089770 |
| C26 | H38 | 1.090327 |
| C26 | H40 | 1.089226 |
Solvation input
| CPCM Dielectric | -0.04006444Eh |
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 | -2190.10703788 | Eh |
| Nuclear Repulsion | 2791.65687431 | Eh |
| Electronic Energy | -4981.76391219 | Eh |
| One Electron Energy | -8565.12483906 | Eh |
| Two Electron Energy | 3583.36092687 | Eh |
| Potential Energy | -4374.01168069 | Eh |
| Kinetic Energy | 2183.90464281 | Eh |
| Virial Ratio | 2.00284005 | |
| Dispersion correction | -0.022951479 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.77968 | 2.92236 | 1.14269 |
| y | 25.30644 | -23.44289 | 1.86355 |
| z | 4.93715 | -5.56296 | -0.62581 |
| μ [Debye] | 5.77956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10703788 | Eh |
| Final Single Point Energy | -2190.12998936 | |
| CPCM Dielectric | -0.04006444 | Eh |
| Nuclear Repulsion | 2791.65687431 | Eh |
| Dispersion correction | -0.022951479 | Eh |
Report data
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