GENERAL INFO
| Title: | carfentrazone-ethyl_CONF148_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364514 |
| 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 | 1.803125 |
| Cl2 | C18 | 1.730481 |
| F3 | C20 | 1.331925 |
| F4 | C22 | 1.349786 |
| F5 | C22 | 1.351802 |
| O6 | C25 | 1.441791 |
| O6 | C24 | 1.316185 |
| O7 | C17 | 1.210764 |
| O8 | C24 | 1.203437 |
| N9 | N11 | 1.365738 |
| N9 | C14 | 1.401560 |
| N9 | C17 | 1.363174 |
| N10 | C19 | 1.382994 |
| N10 | C22 | 1.414871 |
| N10 | C17 | 1.388587 |
| N11 | C19 | 1.282386 |
| C12 | C13 | 1.500630 |
| C12 | C18 | 1.393589 |
| C12 | C15 | 1.389271 |
| C13 | H27 | 1.089620 |
| C13 | H28 | 1.093089 |
| C13 | C16 | 1.518882 |
| C14 | C15 | 1.386221 |
| C14 | C20 | 1.385770 |
| C15 | H29 | 1.082501 |
| C16 | H30 | 1.089683 |
| C16 | C24 | 1.519691 |
| C18 | C21 | 1.385360 |
| C19 | C23 | 1.478242 |
| C20 | C21 | 1.378001 |
| C21 | H31 | 1.081960 |
| C22 | H32 | 1.088570 |
| C23 | H33 | 1.089514 |
| C23 | H35 | 1.087405 |
| C23 | H34 | 1.089681 |
| C25 | C26 | 1.510403 |
| C25 | H37 | 1.090817 |
| C25 | H36 | 1.088455 |
| C26 | H38 | 1.089847 |
| C26 | H40 | 1.090757 |
| C26 | H39 | 1.090053 |
Solvation input
| CPCM Dielectric | -0.03279325Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.11836845 | Eh |
| Nuclear Repulsion | 2696.37039375 | Eh |
| Electronic Energy | -4886.48876221 | Eh |
| One Electron Energy | -8375.21158070 | Eh |
| Two Electron Energy | 3488.72281850 | Eh |
| Potential Energy | -4374.01859230 | Eh |
| Kinetic Energy | 2183.90022384 | Eh |
| Virial Ratio | 2.00284727 | |
| Dispersion correction | -0.020439019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.76091 | 20.27319 | -0.48772 |
| y | 21.80032 | -21.25909 | 0.54123 |
| z | 15.90396 | -14.96039 | 0.94356 |
| μ [Debye] | 3.03009 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11836845 | Eh |
| Final Single Point Energy | -2190.13880747 | |
| CPCM Dielectric | -0.03279325 | Eh |
| Nuclear Repulsion | 2696.37039375 | Eh |
| Dispersion correction | -0.020439019 | Eh |
Report data
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