GENERAL INFO
| Title: | carfentrazone-ethyl_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364501 |
| 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 | 1.804102 |
| Cl2 | C18 | 1.729814 |
| F3 | C20 | 1.331311 |
| F4 | C22 | 1.351222 |
| F5 | C22 | 1.348797 |
| O6 | C25 | 1.442364 |
| O6 | C24 | 1.315908 |
| O7 | C17 | 1.211942 |
| O8 | C24 | 1.203689 |
| N9 | C17 | 1.363144 |
| N9 | N11 | 1.365921 |
| N9 | C14 | 1.400850 |
| N10 | C22 | 1.416010 |
| N10 | C17 | 1.386563 |
| N10 | C19 | 1.383059 |
| N11 | C19 | 1.281988 |
| C12 | C15 | 1.390593 |
| C12 | C18 | 1.393453 |
| C12 | C13 | 1.504103 |
| C13 | H28 | 1.089795 |
| C13 | C16 | 1.519891 |
| C13 | H27 | 1.090402 |
| C14 | C15 | 1.386692 |
| C14 | C20 | 1.388070 |
| C15 | H29 | 1.081286 |
| C16 | H30 | 1.088886 |
| C16 | C24 | 1.519295 |
| C18 | C21 | 1.385217 |
| C19 | C23 | 1.477789 |
| C20 | C21 | 1.377113 |
| C21 | H31 | 1.081942 |
| C22 | H32 | 1.088581 |
| C23 | H33 | 1.089225 |
| C23 | H34 | 1.087189 |
| C23 | H35 | 1.089702 |
| C25 | C26 | 1.509440 |
| C25 | H37 | 1.088691 |
| C25 | H36 | 1.090679 |
| C26 | H39 | 1.090726 |
| C26 | H40 | 1.090353 |
| C26 | H38 | 1.088829 |
Solvation input
| CPCM Dielectric | -0.03164336Eh |
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 | -2190.11804307 | Eh |
| Nuclear Repulsion | 2777.90005057 | Eh |
| Electronic Energy | -4968.01809363 | Eh |
| One Electron Energy | -8538.50455695 | Eh |
| Two Electron Energy | 3570.48646331 | Eh |
| Potential Energy | -4374.02786421 | Eh |
| Kinetic Energy | 2183.90982114 | Eh |
| Virial Ratio | 2.00284271 | |
| Dispersion correction | -0.021942587 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.21472 | -2.07500 | 1.13972 |
| y | 11.47705 | -12.02546 | -0.54841 |
| z | 5.54804 | -4.74540 | 0.80264 |
| μ [Debye] | 3.80756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11804307 | Eh |
| Final Single Point Energy | -2190.13998566 | |
| CPCM Dielectric | -0.03164336 | Eh |
| Nuclear Repulsion | 2777.90005057 | Eh |
| Dispersion correction | -0.021942587 | Eh |
Report data
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