GENERAL INFO
| Title: | carfentrazone-ethyl_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364520 |
| 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 | 1.788150 |
| Cl2 | C18 | 1.729082 |
| F3 | C20 | 1.330946 |
| F4 | C22 | 1.350207 |
| F5 | C22 | 1.351680 |
| O6 | C25 | 1.441748 |
| O6 | C24 | 1.317432 |
| O7 | C17 | 1.211373 |
| O8 | C24 | 1.202329 |
| N9 | C17 | 1.362944 |
| N9 | C14 | 1.400720 |
| N9 | N11 | 1.366481 |
| N10 | C19 | 1.384456 |
| N10 | C22 | 1.415838 |
| N10 | C17 | 1.387568 |
| N11 | C19 | 1.282085 |
| C12 | C18 | 1.392730 |
| C12 | C13 | 1.503188 |
| C12 | C15 | 1.390248 |
| C13 | C16 | 1.531338 |
| C13 | H28 | 1.090331 |
| C13 | H27 | 1.090466 |
| C14 | C20 | 1.387211 |
| C14 | C15 | 1.385749 |
| C15 | H29 | 1.082675 |
| C16 | C24 | 1.518289 |
| C16 | H30 | 1.088964 |
| C18 | C21 | 1.385851 |
| C19 | C23 | 1.478226 |
| C20 | C21 | 1.377485 |
| C21 | H31 | 1.082139 |
| C22 | H32 | 1.088711 |
| C23 | H35 | 1.089260 |
| C23 | H34 | 1.087760 |
| C23 | H33 | 1.089985 |
| C25 | H37 | 1.091143 |
| C25 | C26 | 1.510240 |
| C25 | H36 | 1.088571 |
| C26 | H40 | 1.090713 |
| C26 | H38 | 1.089190 |
| C26 | H39 | 1.090397 |
Solvation input
| CPCM Dielectric | -0.03323880Eh |
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 | -2190.11716918 | Eh |
| Nuclear Repulsion | 2786.17260121 | Eh |
| Electronic Energy | -4976.28977039 | Eh |
| One Electron Energy | -8554.01535717 | Eh |
| Two Electron Energy | 3577.72558678 | Eh |
| Potential Energy | -4374.01780759 | Eh |
| Kinetic Energy | 2183.90063841 | Eh |
| Virial Ratio | 2.00284653 | |
| Dispersion correction | -0.022488546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.36087 | 0.83741 | 1.19827 |
| y | 11.65247 | -12.43574 | -0.78327 |
| z | 17.75161 | -15.99191 | 1.75970 |
| μ [Debye] | 5.76596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11716918 | Eh |
| Final Single Point Energy | -2190.13965773 | |
| CPCM Dielectric | -0.0332388 | Eh |
| Nuclear Repulsion | 2786.17260121 | Eh |
| Dispersion correction | -0.022488546 | Eh |
Report data
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