GENERAL INFO
| Title: | carfentrazone-ethyl_CONF111_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364438 |
| 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 | 1.795508 |
| Cl2 | C18 | 1.728157 |
| F3 | C20 | 1.332219 |
| F4 | C22 | 1.349739 |
| F5 | C22 | 1.351035 |
| O6 | C25 | 1.443498 |
| O6 | C24 | 1.315529 |
| O7 | C17 | 1.213304 |
| O8 | C24 | 1.205923 |
| N9 | N11 | 1.367385 |
| N9 | C14 | 1.401070 |
| N9 | C17 | 1.362386 |
| N10 | C19 | 1.382568 |
| N10 | C17 | 1.386673 |
| N10 | C22 | 1.415819 |
| N11 | C19 | 1.282792 |
| C12 | C18 | 1.393781 |
| C12 | C15 | 1.387841 |
| C12 | C13 | 1.503349 |
| C13 | H28 | 1.089695 |
| C13 | H27 | 1.090398 |
| C13 | C16 | 1.527931 |
| C14 | C20 | 1.386003 |
| C14 | C15 | 1.385643 |
| C15 | H29 | 1.081539 |
| C16 | C24 | 1.517132 |
| C16 | H30 | 1.088509 |
| C18 | C21 | 1.384890 |
| C19 | C23 | 1.476705 |
| C20 | C21 | 1.378835 |
| C21 | H31 | 1.081777 |
| C22 | H32 | 1.088030 |
| C23 | H35 | 1.089405 |
| C23 | H33 | 1.086677 |
| C23 | H34 | 1.089207 |
| C25 | C26 | 1.511551 |
| C25 | H37 | 1.090290 |
| C25 | H36 | 1.088004 |
| C26 | H39 | 1.089861 |
| C26 | H40 | 1.090530 |
| C26 | H38 | 1.089826 |
Solvation input
| CPCM Dielectric | -0.04116727Eh |
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 | -2190.10748543 | Eh |
| Nuclear Repulsion | 2830.48431168 | Eh |
| Electronic Energy | -5020.59179711 | Eh |
| One Electron Energy | -8642.59235691 | Eh |
| Two Electron Energy | 3622.00055979 | Eh |
| Potential Energy | -4374.01531507 | Eh |
| Kinetic Energy | 2183.90782964 | Eh |
| Virial Ratio | 2.00283879 | |
| Dispersion correction | -0.024632887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.60220 | -3.13281 | 1.46938 |
| y | 16.69599 | -15.87668 | 0.81932 |
| z | -7.60669 | 5.47362 | -2.13307 |
| μ [Debye] | 6.90526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10748543 | Eh |
| Final Single Point Energy | -2190.13211832 | |
| CPCM Dielectric | -0.04116727 | Eh |
| Nuclear Repulsion | 2830.48431168 | Eh |
| Dispersion correction | -0.024632887 | Eh |
Report data
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