GENERAL INFO
| Title: | carfentrazone-ethyl_CONF203_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364493 |
| 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 | 1.798451 |
| Cl2 | C18 | 1.729003 |
| F3 | C20 | 1.331469 |
| F4 | C22 | 1.351390 |
| F5 | C22 | 1.349276 |
| O6 | C25 | 1.442096 |
| O6 | C24 | 1.316655 |
| O7 | C17 | 1.211933 |
| O8 | C24 | 1.203530 |
| N9 | C17 | 1.360999 |
| N9 | C14 | 1.401987 |
| N9 | N11 | 1.365855 |
| N10 | C22 | 1.415297 |
| N10 | C17 | 1.388124 |
| N10 | C19 | 1.383476 |
| N11 | C19 | 1.282629 |
| C12 | C15 | 1.389282 |
| C12 | C13 | 1.504145 |
| C12 | C18 | 1.394694 |
| C13 | H28 | 1.089649 |
| C13 | H27 | 1.091298 |
| C13 | C16 | 1.526628 |
| C14 | C20 | 1.385033 |
| C14 | C15 | 1.385114 |
| C15 | H29 | 1.082339 |
| C16 | C24 | 1.517139 |
| C16 | H30 | 1.087969 |
| C18 | C21 | 1.385395 |
| C19 | C23 | 1.478441 |
| C20 | C21 | 1.378433 |
| C21 | H31 | 1.081893 |
| C22 | H32 | 1.088508 |
| C23 | H33 | 1.089376 |
| C23 | H34 | 1.087417 |
| C23 | H35 | 1.089731 |
| C25 | C26 | 1.511531 |
| C25 | H37 | 1.090785 |
| C25 | H36 | 1.088445 |
| C26 | H38 | 1.091157 |
| C26 | H40 | 1.089850 |
| C26 | H39 | 1.089038 |
Solvation input
| CPCM Dielectric | -0.03404303Eh |
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 | -2190.11707906 | Eh |
| Nuclear Repulsion | 2816.00968060 | Eh |
| Electronic Energy | -5006.12675967 | Eh |
| One Electron Energy | -8613.70000464 | Eh |
| Two Electron Energy | 3607.57324497 | Eh |
| Potential Energy | -4374.02290778 | Eh |
| Kinetic Energy | 2183.90582871 | Eh |
| Virial Ratio | 2.00284410 | |
| Dispersion correction | -0.024114360 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.57389 | -2.95605 | 1.61784 |
| y | 14.21972 | -13.92413 | 0.29559 |
| z | -5.90921 | 4.04978 | -1.85943 |
| μ [Debye] | 6.30974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11707906 | Eh |
| Final Single Point Energy | -2190.14119342 | |
| CPCM Dielectric | -0.03404303 | Eh |
| Nuclear Repulsion | 2816.0096806 | Eh |
| Dispersion correction | -0.024114360 | Eh |
Report data
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