GENERAL INFO
| Title: | carfentrazone-ethyl_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364444 |
| 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 | 1.799892 |
| Cl2 | C18 | 1.728931 |
| F3 | C20 | 1.331459 |
| F4 | C22 | 1.350998 |
| F5 | C22 | 1.350495 |
| O6 | C24 | 1.315425 |
| O6 | C25 | 1.440685 |
| O7 | C17 | 1.210381 |
| O8 | C24 | 1.203751 |
| N9 | C14 | 1.400822 |
| N9 | C17 | 1.363869 |
| N9 | N11 | 1.366178 |
| N10 | C22 | 1.415127 |
| N10 | C17 | 1.388771 |
| N10 | C19 | 1.382694 |
| N11 | C19 | 1.282717 |
| C12 | C13 | 1.504445 |
| C12 | C15 | 1.389479 |
| C12 | C18 | 1.394362 |
| C13 | H28 | 1.089491 |
| C13 | C16 | 1.525816 |
| C13 | H27 | 1.091146 |
| C14 | C20 | 1.386132 |
| C14 | C15 | 1.386198 |
| C15 | H29 | 1.082322 |
| C16 | H30 | 1.087866 |
| C16 | C24 | 1.516564 |
| C18 | C21 | 1.384975 |
| C19 | C23 | 1.477785 |
| C20 | C21 | 1.378266 |
| C21 | H31 | 1.082022 |
| C22 | H32 | 1.088813 |
| C23 | H33 | 1.089477 |
| C23 | H34 | 1.087262 |
| C23 | H35 | 1.089544 |
| C25 | H37 | 1.091798 |
| C25 | H36 | 1.092060 |
| C25 | C26 | 1.506040 |
| C26 | H39 | 1.090386 |
| C26 | H40 | 1.090293 |
| C26 | H38 | 1.090512 |
Solvation input
| CPCM Dielectric | -0.03295751Eh |
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 | -2190.11820465 | Eh |
| Nuclear Repulsion | 2790.46407292 | Eh |
| Electronic Energy | -4980.58227756 | Eh |
| One Electron Energy | -8562.40877824 | Eh |
| Two Electron Energy | 3581.82650068 | Eh |
| Potential Energy | -4374.02407676 | Eh |
| Kinetic Energy | 2183.90587212 | Eh |
| Virial Ratio | 2.00284460 | |
| Dispersion correction | -0.023072049 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.37832 | 0.03219 | 1.41051 |
| y | 24.33608 | -22.70028 | 1.63580 |
| z | 3.68451 | -4.17011 | -0.48560 |
| μ [Debye] | 5.62719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11820465 | Eh |
| Final Single Point Energy | -2190.14127669 | |
| CPCM Dielectric | -0.03295751 | Eh |
| Nuclear Repulsion | 2790.46407292 | Eh |
| Dispersion correction | -0.023072049 | Eh |
Report data
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