GENERAL INFO
| Title: | carfentrazone-ethyl_CONF241_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364393 |
| 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 | 1.797452 |
| Cl2 | C18 | 1.729105 |
| F3 | C20 | 1.332623 |
| F4 | C22 | 1.351588 |
| F5 | C22 | 1.348825 |
| O6 | C25 | 1.442153 |
| O6 | C24 | 1.314969 |
| O7 | C17 | 1.214075 |
| O8 | C24 | 1.205979 |
| N9 | C14 | 1.402017 |
| N9 | C17 | 1.360135 |
| N9 | N11 | 1.366521 |
| N10 | C19 | 1.383686 |
| N10 | C22 | 1.416480 |
| N10 | C17 | 1.386419 |
| N11 | C19 | 1.282980 |
| C12 | C13 | 1.499014 |
| C12 | C18 | 1.393561 |
| C12 | C15 | 1.388104 |
| C13 | H27 | 1.089485 |
| C13 | H28 | 1.092658 |
| C13 | C16 | 1.526941 |
| C14 | C20 | 1.385232 |
| C14 | C15 | 1.385520 |
| C15 | H29 | 1.082064 |
| C16 | H30 | 1.088596 |
| C16 | C24 | 1.515506 |
| C18 | C21 | 1.385312 |
| C19 | C23 | 1.476752 |
| C20 | C21 | 1.378277 |
| C21 | H31 | 1.081742 |
| C22 | H32 | 1.087613 |
| C23 | H33 | 1.089297 |
| C23 | H35 | 1.087070 |
| C23 | H34 | 1.089240 |
| C25 | H37 | 1.087914 |
| C25 | H36 | 1.090155 |
| C25 | C26 | 1.509965 |
| C26 | H38 | 1.090161 |
| C26 | H40 | 1.089562 |
| C26 | H39 | 1.089873 |
Solvation input
| CPCM Dielectric | -0.04113323Eh |
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 | -2190.10744070 | Eh |
| Nuclear Repulsion | 2705.00384110 | Eh |
| Electronic Energy | -4895.11128180 | Eh |
| One Electron Energy | -8392.20969184 | Eh |
| Two Electron Energy | 3497.09841004 | Eh |
| Potential Energy | -4374.02234367 | Eh |
| Kinetic Energy | 2183.91490297 | Eh |
| Virial Ratio | 2.00283552 | |
| Dispersion correction | -0.020716750 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.19672 | 19.78135 | 0.58464 |
| y | 28.99369 | -27.05591 | 1.93778 |
| z | 4.33832 | -3.76462 | 0.57370 |
| μ [Debye] | 5.34740 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1074407 | Eh |
| Final Single Point Energy | -2190.12815746 | |
| CPCM Dielectric | -0.04113323 | Eh |
| Nuclear Repulsion | 2705.0038411 | Eh |
| Dispersion correction | -0.020716750 | Eh |
Report data
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