GENERAL INFO
| Title: | carfentrazone-ethyl_CONF242_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364478 |
| 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 | 1.804118 |
| Cl2 | C18 | 1.730352 |
| F3 | C20 | 1.331999 |
| F4 | C22 | 1.351468 |
| F5 | C22 | 1.349863 |
| O6 | C25 | 1.441239 |
| O6 | C24 | 1.315418 |
| O7 | C17 | 1.210533 |
| O8 | C24 | 1.203702 |
| N9 | C14 | 1.400895 |
| N9 | C17 | 1.362686 |
| N9 | N11 | 1.365386 |
| N10 | C19 | 1.383090 |
| N10 | C22 | 1.414928 |
| N10 | C17 | 1.388787 |
| N11 | C19 | 1.282398 |
| C12 | C13 | 1.500183 |
| C12 | C18 | 1.393890 |
| C12 | C15 | 1.388765 |
| C13 | H27 | 1.089794 |
| C13 | H28 | 1.092864 |
| C13 | C16 | 1.519181 |
| C14 | C20 | 1.386032 |
| C14 | C15 | 1.386575 |
| C15 | H29 | 1.082439 |
| C16 | H30 | 1.089622 |
| C16 | C24 | 1.517828 |
| C18 | C21 | 1.385073 |
| C19 | C23 | 1.478016 |
| C20 | C21 | 1.377916 |
| C21 | H31 | 1.081911 |
| C22 | H32 | 1.088559 |
| C23 | H33 | 1.089598 |
| C23 | H35 | 1.087420 |
| C23 | H34 | 1.089640 |
| C25 | H37 | 1.091989 |
| C25 | H36 | 1.091561 |
| C25 | C26 | 1.506346 |
| C26 | H38 | 1.090320 |
| C26 | H40 | 1.090115 |
| C26 | H39 | 1.090362 |
Solvation input
| CPCM Dielectric | -0.03348008Eh |
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 | -2190.11916594 | Eh |
| Nuclear Repulsion | 2688.30974797 | Eh |
| Electronic Energy | -4878.42891391 | Eh |
| One Electron Energy | -8359.00887267 | Eh |
| Two Electron Energy | 3480.57995876 | Eh |
| Potential Energy | -4374.02790957 | Eh |
| Kinetic Energy | 2183.90874363 | Eh |
| Virial Ratio | 2.00284372 | |
| Dispersion correction | -0.020103318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.91927 | 25.20182 | -0.71745 |
| y | 25.04816 | -23.81603 | 1.23213 |
| z | 3.30539 | -3.79346 | -0.48807 |
| μ [Debye] | 3.83053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11916594 | Eh |
| Final Single Point Energy | -2190.13926926 | |
| CPCM Dielectric | -0.03348008 | Eh |
| Nuclear Repulsion | 2688.30974797 | Eh |
| Dispersion correction | -0.020103318 | Eh |
Report data
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