GENERAL INFO
| Title: | carfentrazone-ethyl_CONF242_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364392 |
| 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 | 1.803812 |
| Cl2 | C18 | 1.729817 |
| F3 | C20 | 1.332426 |
| F4 | C22 | 1.350609 |
| F5 | C22 | 1.348541 |
| O6 | C25 | 1.443447 |
| O6 | C24 | 1.314648 |
| O7 | C17 | 1.214170 |
| O8 | C24 | 1.205881 |
| N9 | C14 | 1.401773 |
| N9 | C17 | 1.360086 |
| N9 | N11 | 1.366663 |
| N10 | C19 | 1.382616 |
| N10 | C22 | 1.416733 |
| N10 | C17 | 1.385961 |
| N11 | C19 | 1.283405 |
| C12 | C13 | 1.499907 |
| C12 | C18 | 1.393709 |
| C12 | C15 | 1.388943 |
| C13 | H27 | 1.089604 |
| C13 | H28 | 1.092609 |
| C13 | C16 | 1.519129 |
| C14 | C20 | 1.385841 |
| C14 | C15 | 1.386074 |
| C15 | H29 | 1.082149 |
| C16 | H30 | 1.089442 |
| C16 | C24 | 1.517284 |
| C18 | C21 | 1.384989 |
| C19 | C23 | 1.476301 |
| C20 | C21 | 1.377714 |
| C21 | H31 | 1.081675 |
| C22 | H32 | 1.087925 |
| C23 | H33 | 1.089021 |
| C23 | H35 | 1.086753 |
| C23 | H34 | 1.089105 |
| C25 | H37 | 1.091045 |
| C25 | H36 | 1.090733 |
| C25 | C26 | 1.505716 |
| C26 | H38 | 1.089394 |
| C26 | H40 | 1.089529 |
| C26 | H39 | 1.089411 |
Solvation input
| CPCM Dielectric | -0.04052352Eh |
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 | -2190.10921519 | Eh |
| Nuclear Repulsion | 2688.83465661 | Eh |
| Electronic Energy | -4878.94387179 | Eh |
| One Electron Energy | -8360.08560029 | Eh |
| Two Electron Energy | 3481.14172849 | Eh |
| Potential Energy | -4374.02309174 | Eh |
| Kinetic Energy | 2183.91387656 | Eh |
| Virial Ratio | 2.00283681 | |
| Dispersion correction | -0.020122344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.90576 | 25.17001 | -0.73575 |
| y | 24.82409 | -23.53596 | 1.28813 |
| z | 3.14524 | -3.72716 | -0.58192 |
| μ [Debye] | 4.05035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10921519 | Eh |
| Final Single Point Energy | -2190.12933753 | |
| CPCM Dielectric | -0.04052352 | Eh |
| Nuclear Repulsion | 2688.83465661 | Eh |
| Dispersion correction | -0.020122344 | Eh |
Report data
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