GENERAL INFO
| Title: | carfentrazone-ethyl_CONF192_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364412 |
| 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 | 1.804613 |
| Cl2 | C18 | 1.729399 |
| F3 | C20 | 1.332248 |
| F4 | C22 | 1.350951 |
| F5 | C22 | 1.349675 |
| O6 | C24 | 1.314893 |
| O6 | C25 | 1.443789 |
| O7 | C17 | 1.213886 |
| O8 | C24 | 1.206049 |
| N9 | C17 | 1.361654 |
| N9 | C14 | 1.402082 |
| N9 | N11 | 1.366796 |
| N10 | C19 | 1.383094 |
| N10 | C22 | 1.416962 |
| N10 | C17 | 1.386158 |
| N11 | C19 | 1.283341 |
| C12 | C18 | 1.394641 |
| C12 | C13 | 1.504664 |
| C12 | C15 | 1.389403 |
| C13 | C16 | 1.520012 |
| C13 | H28 | 1.089472 |
| C13 | H27 | 1.090304 |
| C14 | C20 | 1.385660 |
| C14 | C15 | 1.386010 |
| C15 | H29 | 1.081516 |
| C16 | C24 | 1.517333 |
| C16 | H30 | 1.088840 |
| C18 | C21 | 1.385013 |
| C19 | C23 | 1.476465 |
| C20 | C21 | 1.377841 |
| C21 | H31 | 1.081678 |
| C22 | H32 | 1.087900 |
| C23 | H33 | 1.089382 |
| C23 | H34 | 1.086752 |
| C23 | H35 | 1.089385 |
| C25 | H36 | 1.091141 |
| C25 | H37 | 1.090524 |
| C25 | C26 | 1.505734 |
| C26 | H38 | 1.089599 |
| C26 | H39 | 1.089561 |
| C26 | H40 | 1.089392 |
Solvation input
| CPCM Dielectric | -0.03748362Eh |
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 | -2190.10914133 | Eh |
| Nuclear Repulsion | 2739.52253324 | Eh |
| Electronic Energy | -4929.63167457 | Eh |
| One Electron Energy | -8461.38052279 | Eh |
| Two Electron Energy | 3531.74884823 | Eh |
| Potential Energy | -4374.00859696 | Eh |
| Kinetic Energy | 2183.89945564 | Eh |
| Virial Ratio | 2.00284339 | |
| Dispersion correction | -0.020527527 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.65942 | 5.18194 | 0.52252 |
| y | 19.55045 | -19.13932 | 0.41113 |
| z | -1.64194 | 1.42106 | -0.22088 |
| μ [Debye] | 1.78079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10914133 | Eh |
| Final Single Point Energy | -2190.12966885 | |
| CPCM Dielectric | -0.03748362 | Eh |
| Nuclear Repulsion | 2739.52253324 | Eh |
| Dispersion correction | -0.020527527 | Eh |
Report data
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