GENERAL INFO
| Title: | carfentrazone-ethyl_CONF65_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364368 |
| 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 | 1.793900 |
| Cl2 | C18 | 1.730592 |
| F3 | C20 | 1.331848 |
| F4 | C22 | 1.350009 |
| F5 | C22 | 1.349859 |
| O6 | C24 | 1.311146 |
| O6 | C25 | 1.440795 |
| O7 | C17 | 1.214513 |
| O8 | C24 | 1.206664 |
| N9 | N11 | 1.366191 |
| N9 | C14 | 1.401344 |
| N9 | C17 | 1.360573 |
| N10 | C22 | 1.415915 |
| N10 | C17 | 1.385497 |
| N10 | C19 | 1.383202 |
| N11 | C19 | 1.283357 |
| C12 | C15 | 1.390068 |
| C12 | C18 | 1.394743 |
| C12 | C13 | 1.502520 |
| C13 | C16 | 1.535154 |
| C13 | H28 | 1.090109 |
| C13 | H27 | 1.089864 |
| C14 | C15 | 1.384568 |
| C14 | C20 | 1.385841 |
| C15 | H29 | 1.081487 |
| C16 | H30 | 1.088126 |
| C16 | C24 | 1.516069 |
| C18 | C21 | 1.385991 |
| C19 | C23 | 1.476376 |
| C20 | C21 | 1.376110 |
| C21 | H31 | 1.081715 |
| C22 | H32 | 1.088045 |
| C23 | H35 | 1.089268 |
| C23 | H34 | 1.086646 |
| C23 | H33 | 1.089397 |
| C25 | H37 | 1.091790 |
| C25 | C26 | 1.506340 |
| C25 | H36 | 1.091077 |
| C26 | H38 | 1.090089 |
| C26 | H39 | 1.089486 |
| C26 | H40 | 1.090562 |
Solvation input
| CPCM Dielectric | -0.03998308Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.10436859 | Eh |
| Nuclear Repulsion | 2864.26288801 | Eh |
| Electronic Energy | -5054.36725659 | Eh |
| One Electron Energy | -8711.05616520 | Eh |
| Two Electron Energy | 3656.68890860 | Eh |
| Potential Energy | -4374.03973229 | Eh |
| Kinetic Energy | 2183.93536371 | Eh |
| Virial Ratio | 2.00282472 | |
| Dispersion correction | -0.024703552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.53880 | 6.62313 | 1.08433 |
| y | 5.91483 | -6.42856 | -0.51373 |
| z | -0.62099 | -0.55415 | -1.17513 |
| μ [Debye] | 4.26888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10436859 | Eh |
| Final Single Point Energy | -2190.12907214 | |
| CPCM Dielectric | -0.03998308 | Eh |
| Nuclear Repulsion | 2864.26288801 | Eh |
| Dispersion correction | -0.024703552 | Eh |
Report data
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