GENERAL INFO
| Title: | carfentrazone-ethyl_CONF102_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364441 |
| 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 | 1.787984 |
| Cl2 | C18 | 1.727659 |
| F3 | C20 | 1.332365 |
| F4 | C22 | 1.350770 |
| F5 | C22 | 1.349523 |
| O6 | C24 | 1.309553 |
| O6 | C25 | 1.442865 |
| O7 | C17 | 1.213919 |
| O8 | C24 | 1.208300 |
| N9 | C17 | 1.361499 |
| N9 | C14 | 1.401954 |
| N9 | N11 | 1.366571 |
| N10 | C19 | 1.383399 |
| N10 | C17 | 1.386376 |
| N10 | C22 | 1.417167 |
| N11 | C19 | 1.283078 |
| C12 | C15 | 1.391249 |
| C12 | C13 | 1.502066 |
| C12 | C18 | 1.394258 |
| C13 | C16 | 1.533571 |
| C13 | H27 | 1.092010 |
| C13 | H28 | 1.088961 |
| C14 | C20 | 1.386156 |
| C14 | C15 | 1.384776 |
| C15 | H29 | 1.083660 |
| C16 | C24 | 1.516482 |
| C16 | H30 | 1.088985 |
| C18 | C21 | 1.386911 |
| C19 | C23 | 1.476893 |
| C20 | C21 | 1.376959 |
| C21 | H31 | 1.081660 |
| C22 | H32 | 1.087814 |
| C23 | H34 | 1.088964 |
| C23 | H35 | 1.086989 |
| C23 | H33 | 1.089685 |
| C25 | H37 | 1.089989 |
| C25 | C26 | 1.505896 |
| C25 | H36 | 1.091200 |
| C26 | H38 | 1.090522 |
| C26 | H39 | 1.089812 |
| C26 | H40 | 1.089574 |
Solvation input
| CPCM Dielectric | -0.04039039Eh |
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 | -2190.10469730 | Eh |
| Nuclear Repulsion | 2853.97000639 | Eh |
| Electronic Energy | -5044.07470369 | Eh |
| One Electron Energy | -8690.11551931 | Eh |
| Two Electron Energy | 3646.04081562 | Eh |
| Potential Energy | -4374.02265670 | Eh |
| Kinetic Energy | 2183.91795940 | Eh |
| Virial Ratio | 2.00283286 | |
| Dispersion correction | -0.024327562 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.84971 | -0.04606 | 0.80365 |
| y | 21.56425 | -20.21390 | 1.35035 |
| z | 5.60632 | -5.08901 | 0.51731 |
| μ [Debye] | 4.20505 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1046973 | Eh |
| Final Single Point Energy | -2190.12902487 | |
| CPCM Dielectric | -0.04039039 | Eh |
| Nuclear Repulsion | 2853.97000639 | Eh |
| Dispersion correction | -0.024327562 | Eh |
Report data
This HTML file
