GENERAL INFO
| Title: | carfentrazone-ethyl_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364448 |
| 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 | 1.794216 |
| Cl2 | C18 | 1.730677 |
| F3 | C20 | 1.331381 |
| F4 | C22 | 1.350755 |
| F5 | C22 | 1.350557 |
| O6 | C24 | 1.311919 |
| O6 | C25 | 1.438690 |
| O7 | C17 | 1.211360 |
| O8 | C24 | 1.204298 |
| N9 | N11 | 1.365143 |
| N9 | C14 | 1.400908 |
| N9 | C17 | 1.362350 |
| N10 | C22 | 1.414059 |
| N10 | C17 | 1.387711 |
| N10 | C19 | 1.383171 |
| N11 | C19 | 1.282445 |
| C12 | C15 | 1.389950 |
| C12 | C18 | 1.394850 |
| C12 | C13 | 1.502654 |
| C13 | C16 | 1.535041 |
| C13 | H28 | 1.090484 |
| C13 | H27 | 1.090136 |
| C14 | C15 | 1.384779 |
| C14 | C20 | 1.385869 |
| C15 | H29 | 1.081717 |
| C16 | H30 | 1.088508 |
| C16 | C24 | 1.517273 |
| C18 | C21 | 1.385967 |
| C19 | C23 | 1.477891 |
| C20 | C21 | 1.376362 |
| C21 | H31 | 1.081891 |
| C22 | H32 | 1.088616 |
| C23 | H35 | 1.089583 |
| C23 | H34 | 1.087238 |
| C23 | H33 | 1.089678 |
| C25 | H37 | 1.092168 |
| C25 | C26 | 1.506747 |
| C25 | H36 | 1.091717 |
| C26 | H38 | 1.090498 |
| C26 | H39 | 1.089990 |
| C26 | H40 | 1.090690 |
Solvation input
| CPCM Dielectric | -0.03303328Eh |
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 | -2190.11388348 | Eh |
| Nuclear Repulsion | 2861.25443655 | Eh |
| Electronic Energy | -5051.36832003 | Eh |
| One Electron Energy | -8704.97860029 | Eh |
| Two Electron Energy | 3653.61028025 | Eh |
| Potential Energy | -4374.05106577 | Eh |
| Kinetic Energy | 2183.93718228 | Eh |
| Virial Ratio | 2.00282824 | |
| Dispersion correction | -0.024529926 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.66515 | 6.66224 | 0.99708 |
| y | 6.14864 | -6.59943 | -0.45079 |
| z | -0.61930 | -0.45836 | -1.07766 |
| μ [Debye] | 3.90374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11388348 | Eh |
| Final Single Point Energy | -2190.13841341 | |
| CPCM Dielectric | -0.03303328 | Eh |
| Nuclear Repulsion | 2861.25443655 | Eh |
| Dispersion correction | -0.024529926 | Eh |
Report data
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