GENERAL INFO
| Title: | carfentrazone-ethyl_CONF169_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364417 |
| 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 | 1.800842 |
| Cl2 | C18 | 1.728688 |
| F3 | C20 | 1.331980 |
| F4 | C22 | 1.348238 |
| F5 | C22 | 1.350767 |
| O6 | C24 | 1.315141 |
| O6 | C25 | 1.443675 |
| O7 | C17 | 1.214376 |
| O8 | C24 | 1.205646 |
| N9 | C17 | 1.358955 |
| N9 | C14 | 1.402089 |
| N9 | N11 | 1.366553 |
| N10 | C19 | 1.383756 |
| N10 | C17 | 1.386141 |
| N10 | C22 | 1.416613 |
| N11 | C19 | 1.283740 |
| C12 | C13 | 1.503487 |
| C12 | C18 | 1.394827 |
| C12 | C15 | 1.389511 |
| C13 | C16 | 1.520757 |
| C13 | H28 | 1.089661 |
| C13 | H27 | 1.090042 |
| C14 | C20 | 1.385550 |
| C14 | C15 | 1.385733 |
| C15 | H29 | 1.082296 |
| C16 | C24 | 1.518219 |
| C16 | H30 | 1.088417 |
| C18 | C21 | 1.384863 |
| C19 | C23 | 1.476336 |
| C20 | C21 | 1.377560 |
| C21 | H31 | 1.081750 |
| C22 | H32 | 1.087677 |
| C23 | H35 | 1.089319 |
| C23 | H33 | 1.086783 |
| C23 | H34 | 1.089045 |
| C25 | C26 | 1.509854 |
| C25 | H36 | 1.087814 |
| C25 | H37 | 1.090433 |
| C26 | H38 | 1.090268 |
| C26 | H40 | 1.089732 |
| C26 | H39 | 1.089067 |
Solvation input
| CPCM Dielectric | -0.03887979Eh |
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 | -2190.10856631 | Eh |
| Nuclear Repulsion | 2743.18307237 | Eh |
| Electronic Energy | -4933.29163869 | Eh |
| One Electron Energy | -8468.52289624 | Eh |
| Two Electron Energy | 3535.23125755 | Eh |
| Potential Energy | -4374.01954493 | Eh |
| Kinetic Energy | 2183.91097862 | Eh |
| Virial Ratio | 2.00283784 | |
| Dispersion correction | -0.021122330 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.04398 | 6.50119 | 0.45721 |
| y | 25.73330 | -24.62775 | 1.10555 |
| z | 9.34571 | -7.94604 | 1.39966 |
| μ [Debye] | 4.68018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10856631 | Eh |
| Final Single Point Energy | -2190.12968864 | |
| CPCM Dielectric | -0.03887979 | Eh |
| Nuclear Repulsion | 2743.18307237 | Eh |
| Dispersion correction | -0.021122330 | Eh |
Report data
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