GENERAL INFO
| Title: | carfentrazone-ethyl_CONF190_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364413 |
| 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 | 1.789034 |
| Cl2 | C18 | 1.729373 |
| F3 | C20 | 1.332058 |
| F4 | C22 | 1.350289 |
| F5 | C22 | 1.349823 |
| O6 | C25 | 1.442634 |
| O6 | C24 | 1.317271 |
| O7 | C17 | 1.214153 |
| O8 | C24 | 1.204108 |
| N9 | C17 | 1.360912 |
| N9 | C14 | 1.401558 |
| N9 | N11 | 1.366738 |
| N10 | C22 | 1.417217 |
| N10 | C17 | 1.386127 |
| N10 | C19 | 1.383001 |
| N11 | C19 | 1.283508 |
| C12 | C18 | 1.393227 |
| C12 | C13 | 1.504757 |
| C12 | C15 | 1.391003 |
| C13 | H28 | 1.088235 |
| C13 | H27 | 1.090591 |
| C13 | C16 | 1.529731 |
| C14 | C15 | 1.384175 |
| C14 | C20 | 1.387737 |
| C15 | H29 | 1.083087 |
| C16 | H30 | 1.088744 |
| C16 | C24 | 1.517488 |
| C18 | C21 | 1.386647 |
| C19 | C23 | 1.476649 |
| C20 | C21 | 1.375906 |
| C21 | H31 | 1.081749 |
| C22 | H32 | 1.088109 |
| C23 | H33 | 1.089249 |
| C23 | H34 | 1.086971 |
| C23 | H35 | 1.089315 |
| C25 | H37 | 1.088120 |
| C25 | H36 | 1.089626 |
| C25 | C26 | 1.509238 |
| C26 | H39 | 1.090515 |
| C26 | H38 | 1.090276 |
| C26 | H40 | 1.089624 |
Solvation input
| CPCM Dielectric | -0.04323690Eh |
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 | -2190.10710418 | Eh |
| Nuclear Repulsion | 2807.35688430 | Eh |
| Electronic Energy | -4997.46398848 | Eh |
| One Electron Energy | -8596.55665613 | Eh |
| Two Electron Energy | 3599.09266765 | Eh |
| Potential Energy | -4374.01092984 | Eh |
| Kinetic Energy | 2183.90382566 | Eh |
| Virial Ratio | 2.00284045 | |
| Dispersion correction | -0.023929777 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.62086 | 4.03525 | 2.41439 |
| y | 7.36154 | -7.51819 | -0.15664 |
| z | 0.85754 | -0.01147 | 0.84606 |
| μ [Debye] | 6.51496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10710418 | Eh |
| Final Single Point Energy | -2190.13103396 | |
| CPCM Dielectric | -0.0432369 | Eh |
| Nuclear Repulsion | 2807.3568843 | Eh |
| Dispersion correction | -0.023929777 | Eh |
Report data
This HTML file
