GENERAL INFO
| Title: | carfentrazone-ethyl_CONF194_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364410 |
| 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 | 1.805703 |
| Cl2 | C18 | 1.729976 |
| F3 | C20 | 1.332314 |
| F4 | C22 | 1.350053 |
| F5 | C22 | 1.349334 |
| O6 | C24 | 1.313948 |
| O6 | C25 | 1.444761 |
| O7 | C17 | 1.214100 |
| O8 | C24 | 1.206254 |
| N9 | C17 | 1.361925 |
| N9 | C14 | 1.401639 |
| N9 | N11 | 1.366933 |
| N10 | C19 | 1.382733 |
| N10 | C22 | 1.417664 |
| N10 | C17 | 1.384993 |
| N11 | C19 | 1.283529 |
| C12 | C18 | 1.394563 |
| C12 | C13 | 1.504428 |
| C12 | C15 | 1.389538 |
| C13 | C16 | 1.519972 |
| C13 | H28 | 1.089508 |
| C13 | H27 | 1.090318 |
| C14 | C20 | 1.385738 |
| C14 | C15 | 1.386335 |
| C15 | H29 | 1.081795 |
| C16 | C24 | 1.517264 |
| C16 | H30 | 1.088579 |
| C18 | C21 | 1.384797 |
| C19 | C23 | 1.476495 |
| C20 | C21 | 1.377886 |
| C21 | H31 | 1.081684 |
| C22 | H32 | 1.087967 |
| C23 | H35 | 1.089374 |
| C23 | H33 | 1.086728 |
| C23 | H34 | 1.089350 |
| C25 | H36 | 1.091256 |
| C25 | H37 | 1.090898 |
| C25 | C26 | 1.505491 |
| C26 | H40 | 1.089827 |
| C26 | H39 | 1.089921 |
| C26 | H38 | 1.089815 |
Solvation input
| CPCM Dielectric | -0.03784448Eh |
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 | -2190.10928186 | Eh |
| Nuclear Repulsion | 2740.62678260 | Eh |
| Electronic Energy | -4930.73606445 | Eh |
| One Electron Energy | -8463.49571006 | Eh |
| Two Electron Energy | 3532.75964560 | Eh |
| Potential Energy | -4374.00603427 | Eh |
| Kinetic Energy | 2183.89675242 | Eh |
| Virial Ratio | 2.00284470 | |
| Dispersion correction | -0.020538501 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.16676 | 4.77886 | 0.61210 |
| y | 19.26103 | -18.87416 | 0.38687 |
| z | -1.33881 | 1.18430 | -0.15450 |
| μ [Debye] | 1.88197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10928186 | Eh |
| Final Single Point Energy | -2190.12982036 | |
| CPCM Dielectric | -0.03784448 | Eh |
| Nuclear Repulsion | 2740.6267826 | Eh |
| Dispersion correction | -0.020538501 | Eh |
Report data
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