GENERAL INFO
| Title: | carfentrazone-ethyl_CONF263_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364382 |
| 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 | 1.785223 |
| Cl2 | C18 | 1.729672 |
| F3 | C20 | 1.332016 |
| F4 | C22 | 1.350308 |
| F5 | C22 | 1.349632 |
| O6 | C24 | 1.317529 |
| O6 | C25 | 1.442363 |
| O7 | C17 | 1.213864 |
| O8 | C24 | 1.203005 |
| N9 | C17 | 1.361630 |
| N9 | C14 | 1.402078 |
| N9 | N11 | 1.367069 |
| N10 | C22 | 1.417527 |
| N10 | C17 | 1.386124 |
| N10 | C19 | 1.383155 |
| N11 | C19 | 1.283237 |
| C12 | C13 | 1.502736 |
| C12 | C18 | 1.392584 |
| C12 | C15 | 1.388995 |
| C13 | H27 | 1.090002 |
| C13 | C16 | 1.534763 |
| C13 | H28 | 1.089484 |
| C14 | C15 | 1.385832 |
| C14 | C20 | 1.386817 |
| C15 | H29 | 1.082844 |
| C16 | C24 | 1.517824 |
| C16 | H30 | 1.090100 |
| C18 | C21 | 1.384436 |
| C19 | C23 | 1.476847 |
| C20 | C21 | 1.377296 |
| C21 | H31 | 1.081547 |
| C22 | H32 | 1.087866 |
| C23 | H34 | 1.089471 |
| C23 | H35 | 1.086901 |
| C23 | H33 | 1.089407 |
| C25 | C26 | 1.509594 |
| C25 | H36 | 1.088213 |
| C25 | H37 | 1.090374 |
| C26 | H39 | 1.089251 |
| C26 | H40 | 1.089826 |
| C26 | H38 | 1.090156 |
Solvation input
| CPCM Dielectric | -0.04361110Eh |
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 | -2190.10637662 | Eh |
| Nuclear Repulsion | 2775.05249108 | Eh |
| Electronic Energy | -4965.15886770 | Eh |
| One Electron Energy | -8531.97957997 | Eh |
| Two Electron Energy | 3566.82071227 | Eh |
| Potential Energy | -4374.02124379 | Eh |
| Kinetic Energy | 2183.91486717 | Eh |
| Virial Ratio | 2.00283505 | |
| Dispersion correction | -0.022400999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.02659 | 8.28900 | 2.26241 |
| y | 10.32118 | -10.64208 | -0.32090 |
| z | 1.37943 | -0.93517 | 0.44426 |
| μ [Debye] | 5.91690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10637662 | Eh |
| Final Single Point Energy | -2190.12877762 | |
| CPCM Dielectric | -0.0436111 | Eh |
| Nuclear Repulsion | 2775.05249108 | Eh |
| Dispersion correction | -0.022400999 | Eh |
Report data
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