GENERAL INFO
| Title: | carfentrazone-ethyl_CONF172_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364503 |
| 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 | 1.791539 |
| Cl2 | C18 | 1.728639 |
| F3 | C20 | 1.331478 |
| F4 | C22 | 1.349678 |
| F5 | C22 | 1.351057 |
| O6 | C25 | 1.441047 |
| O6 | C24 | 1.317822 |
| O7 | C17 | 1.211578 |
| O8 | C24 | 1.201852 |
| N9 | C14 | 1.400969 |
| N9 | N11 | 1.365444 |
| N9 | C17 | 1.362232 |
| N10 | C19 | 1.383010 |
| N10 | C22 | 1.414580 |
| N10 | C17 | 1.387307 |
| N11 | C19 | 1.282692 |
| C12 | C18 | 1.394923 |
| C12 | C13 | 1.506081 |
| C12 | C15 | 1.391144 |
| C13 | H28 | 1.087886 |
| C13 | H27 | 1.091141 |
| C13 | C16 | 1.529439 |
| C14 | C15 | 1.384142 |
| C14 | C20 | 1.386614 |
| C15 | H29 | 1.083342 |
| C16 | H30 | 1.088698 |
| C16 | C24 | 1.518454 |
| C18 | C21 | 1.387400 |
| C19 | C23 | 1.478102 |
| C20 | C21 | 1.376184 |
| C21 | H31 | 1.082051 |
| C22 | H32 | 1.088940 |
| C23 | H33 | 1.089413 |
| C23 | H34 | 1.087367 |
| C23 | H35 | 1.089641 |
| C25 | H37 | 1.088561 |
| C25 | C26 | 1.510220 |
| C25 | H36 | 1.090413 |
| C26 | H39 | 1.090611 |
| C26 | H38 | 1.090833 |
| C26 | H40 | 1.089629 |
Solvation input
| CPCM Dielectric | -0.03507798Eh |
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 | -2190.11603114 | Eh |
| Nuclear Repulsion | 2821.71427408 | Eh |
| Electronic Energy | -5011.83030522 | Eh |
| One Electron Energy | -8625.33066573 | Eh |
| Two Electron Energy | 3613.50036051 | Eh |
| Potential Energy | -4374.02887051 | Eh |
| Kinetic Energy | 2183.91283936 | Eh |
| Virial Ratio | 2.00284040 | |
| Dispersion correction | -0.024230650 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.75664 | 1.55222 | 2.30886 |
| y | 7.54585 | -7.65435 | -0.10850 |
| z | 1.26631 | -0.31758 | 0.94873 |
| μ [Debye] | 6.35078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11603114 | Eh |
| Final Single Point Energy | -2190.14026179 | |
| CPCM Dielectric | -0.03507798 | Eh |
| Nuclear Repulsion | 2821.71427408 | Eh |
| Dispersion correction | -0.024230650 | Eh |
Report data
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