GENERAL INFO
| Title: | carfentrazone-ethyl_CONF112_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364437 |
| 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 | 1.795638 |
| Cl2 | C18 | 1.728572 |
| F3 | C20 | 1.332177 |
| F4 | C22 | 1.349276 |
| F5 | C22 | 1.350651 |
| O6 | C25 | 1.443939 |
| O6 | C24 | 1.315092 |
| O7 | C17 | 1.213783 |
| O8 | C24 | 1.206138 |
| N9 | N11 | 1.367230 |
| N9 | C14 | 1.400966 |
| N9 | C17 | 1.361955 |
| N10 | C19 | 1.382842 |
| N10 | C17 | 1.385675 |
| N10 | C22 | 1.416305 |
| N11 | C19 | 1.283126 |
| C12 | C18 | 1.393999 |
| C12 | C15 | 1.388108 |
| C12 | C13 | 1.503228 |
| C13 | H28 | 1.089678 |
| C13 | H27 | 1.090312 |
| C13 | C16 | 1.528121 |
| C14 | C20 | 1.385843 |
| C14 | C15 | 1.385413 |
| C15 | H29 | 1.081698 |
| C16 | C24 | 1.517293 |
| C16 | H30 | 1.088623 |
| C18 | C21 | 1.384827 |
| C19 | C23 | 1.476602 |
| C20 | C21 | 1.378694 |
| C21 | H31 | 1.081763 |
| C22 | H32 | 1.088088 |
| C23 | H34 | 1.089333 |
| C23 | H35 | 1.086683 |
| C23 | H33 | 1.089299 |
| C25 | C26 | 1.511401 |
| C25 | H37 | 1.090281 |
| C25 | H36 | 1.087938 |
| C26 | H39 | 1.089880 |
| C26 | H40 | 1.090610 |
| C26 | H38 | 1.089668 |
Solvation input
| CPCM Dielectric | -0.04141642Eh |
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 | -2190.10769834 | Eh |
| Nuclear Repulsion | 2832.89444985 | Eh |
| Electronic Energy | -5023.00214819 | Eh |
| One Electron Energy | -8647.44209217 | Eh |
| Two Electron Energy | 3624.43994398 | Eh |
| Potential Energy | -4374.01463222 | Eh |
| Kinetic Energy | 2183.90693388 | Eh |
| Virial Ratio | 2.00283930 | |
| Dispersion correction | -0.024713390 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.78655 | -3.33455 | 1.45199 |
| y | 16.65979 | -15.82558 | 0.83421 |
| z | -7.75777 | 5.60461 | -2.15316 |
| μ [Debye] | 6.93323 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10769834 | Eh |
| Final Single Point Energy | -2190.13241173 | |
| CPCM Dielectric | -0.04141642 | Eh |
| Nuclear Repulsion | 2832.89444985 | Eh |
| Dispersion correction | -0.024713390 | Eh |
Report data
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