GENERAL INFO
| Title: | carfentrazone-ethyl_CONF143_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364427 |
| 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 | 1.787741 |
| Cl2 | C18 | 1.730786 |
| F3 | C20 | 1.332397 |
| F4 | C22 | 1.349496 |
| F5 | C22 | 1.350118 |
| O6 | C24 | 1.317588 |
| O6 | C25 | 1.443370 |
| O7 | C17 | 1.214227 |
| O8 | C24 | 1.203568 |
| N9 | N11 | 1.366968 |
| N9 | C14 | 1.401897 |
| N9 | C17 | 1.360371 |
| N10 | C19 | 1.383093 |
| N10 | C22 | 1.416952 |
| N10 | C17 | 1.386664 |
| N11 | C19 | 1.283295 |
| C12 | C18 | 1.394128 |
| C12 | C13 | 1.501244 |
| C12 | C15 | 1.390591 |
| C13 | H28 | 1.090073 |
| C13 | H27 | 1.091029 |
| C13 | C16 | 1.532884 |
| C14 | C20 | 1.386108 |
| C14 | C15 | 1.385555 |
| C15 | H29 | 1.081724 |
| C16 | H30 | 1.089163 |
| C16 | C24 | 1.517470 |
| C18 | C21 | 1.385460 |
| C19 | C23 | 1.476655 |
| C20 | C21 | 1.377000 |
| C21 | H31 | 1.081622 |
| C22 | H32 | 1.087964 |
| C23 | H35 | 1.089143 |
| C23 | H34 | 1.086676 |
| C23 | H33 | 1.089377 |
| C25 | H37 | 1.090433 |
| C25 | H36 | 1.087929 |
| C25 | C26 | 1.510147 |
| C26 | H40 | 1.088880 |
| C26 | H38 | 1.089745 |
| C26 | H39 | 1.090399 |
Solvation input
| CPCM Dielectric | -0.04445961Eh |
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 | -2190.10693577 | Eh |
| Nuclear Repulsion | 2772.93859976 | Eh |
| Electronic Energy | -4963.04553553 | Eh |
| One Electron Energy | -8529.35783516 | Eh |
| Two Electron Energy | 3566.31229963 | Eh |
| Potential Energy | -4374.01750560 | Eh |
| Kinetic Energy | 2183.91056983 | Eh |
| Virial Ratio | 2.00283728 | |
| Dispersion correction | -0.022062722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.65520 | 23.32900 | -1.32620 |
| y | 15.34127 | -14.61635 | 0.72491 |
| z | 1.80251 | -3.04002 | -1.23751 |
| μ [Debye] | 4.96513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10693577 | Eh |
| Final Single Point Energy | -2190.12899849 | |
| CPCM Dielectric | -0.04445961 | Eh |
| Nuclear Repulsion | 2772.93859976 | Eh |
| Dispersion correction | -0.022062722 | Eh |
Report data
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