GENERAL INFO
| Title: | carfentrazone-ethyl_CONF316_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/290035 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.802352 |
| Cl2 | C18 | 1.728217 |
| F3 | C20 | 1.331874 |
| F4 | C22 | 1.351471 |
| F5 | C22 | 1.349144 |
| O6 | C25 | 1.441541 |
| O6 | C24 | 1.316100 |
| O7 | C17 | 1.211331 |
| O8 | C24 | 1.203436 |
| N9 | C14 | 1.401770 |
| N9 | N11 | 1.365582 |
| N9 | C17 | 1.361788 |
| N10 | C22 | 1.415533 |
| N10 | C17 | 1.388280 |
| N10 | C19 | 1.383108 |
| N11 | C19 | 1.282946 |
| C12 | C13 | 1.502078 |
| C12 | C18 | 1.393742 |
| C12 | C15 | 1.390971 |
| C13 | C16 | 1.517648 |
| C13 | H28 | 1.093392 |
| C13 | H27 | 1.088230 |
| C14 | C20 | 1.386168 |
| C14 | C15 | 1.384818 |
| C15 | H29 | 1.083597 |
| C16 | C24 | 1.518375 |
| C16 | H30 | 1.090133 |
| C18 | C21 | 1.386938 |
| C19 | C23 | 1.478270 |
| C20 | C21 | 1.376345 |
| C21 | H31 | 1.081891 |
| C22 | H32 | 1.088413 |
| C23 | H35 | 1.089900 |
| C23 | H33 | 1.089259 |
| C23 | H34 | 1.087485 |
| C25 | C26 | 1.510281 |
| C25 | H36 | 1.090782 |
| C25 | H37 | 1.088532 |
| C26 | H38 | 1.090770 |
| C26 | H39 | 1.090351 |
| C26 | H40 | 1.089625 |
Solvation input
| CPCM Dielectric | -0.03627611Eh |
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 | -2190.11681975 | Eh |
| Nuclear Repulsion | 2697.16384821 | Eh |
| Electronic Energy | -4887.28066796 | Eh |
| One Electron Energy | -8376.68496572 | Eh |
| Two Electron Energy | 3489.40429776 | Eh |
| Potential Energy | -4374.02668552 | Eh |
| Kinetic Energy | 2183.90986577 | Eh |
| Virial Ratio | 2.00284213 | |
| Dispersion correction | -0.020083558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.25612 | 15.31111 | 1.05498 |
| y | 30.66020 | -28.48774 | 2.17247 |
| z | -13.74869 | 12.30029 | -1.44840 |
| μ [Debye] | 7.15798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11681975 | Eh |
| CPCM Dielectric | -0.03627611 | Eh |
| Nuclear Repulsion | 2697.16384821 | Eh |
| Dispersion correction | -0.020083558 | Eh |
Report data
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