GENERAL INFO
| Title: | carfentrazone-ethyl_CONF249_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364387 |
| 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 | 1.798078 |
| Cl2 | C18 | 1.728853 |
| F3 | C20 | 1.332033 |
| F4 | C22 | 1.350536 |
| F5 | C22 | 1.349658 |
| O6 | C25 | 1.442418 |
| O6 | C24 | 1.314149 |
| O7 | C17 | 1.214291 |
| O8 | C24 | 1.206454 |
| N9 | N11 | 1.366767 |
| N9 | C17 | 1.360682 |
| N9 | C14 | 1.400674 |
| N10 | C19 | 1.382783 |
| N10 | C17 | 1.385064 |
| N10 | C22 | 1.414982 |
| N11 | C19 | 1.283354 |
| C12 | C13 | 1.504748 |
| C12 | C18 | 1.394262 |
| C12 | C15 | 1.391426 |
| C13 | H27 | 1.090853 |
| C13 | C16 | 1.525455 |
| C13 | H28 | 1.087222 |
| C14 | C15 | 1.383672 |
| C14 | C20 | 1.386166 |
| C15 | H29 | 1.083006 |
| C16 | H30 | 1.088532 |
| C16 | C24 | 1.517103 |
| C18 | C21 | 1.387138 |
| C19 | C23 | 1.476415 |
| C20 | C21 | 1.376103 |
| C21 | H31 | 1.081670 |
| C22 | H32 | 1.088290 |
| C23 | H33 | 1.089211 |
| C23 | H34 | 1.089002 |
| C23 | H35 | 1.086642 |
| C25 | H37 | 1.090264 |
| C25 | C26 | 1.510647 |
| C25 | H36 | 1.087859 |
| C26 | H38 | 1.088917 |
| C26 | H40 | 1.089135 |
| C26 | H39 | 1.090487 |
Solvation input
| CPCM Dielectric | -0.04205257Eh |
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 | -2190.10572668 | Eh |
| Nuclear Repulsion | 2791.33382922 | Eh |
| Electronic Energy | -4981.43955590 | Eh |
| One Electron Energy | -8564.69428782 | Eh |
| Two Electron Energy | 3583.25473192 | Eh |
| Potential Energy | -4374.02706859 | Eh |
| Kinetic Energy | 2183.92134192 | Eh |
| Virial Ratio | 2.00283178 | |
| Dispersion correction | -0.023462786 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.57643 | 9.78180 | 0.20538 |
| y | 14.39737 | -14.08502 | 0.31235 |
| z | -1.13589 | 1.36337 | 0.22748 |
| μ [Debye] | 1.11228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10572668 | Eh |
| Final Single Point Energy | -2190.12918946 | |
| CPCM Dielectric | -0.04205257 | Eh |
| Nuclear Repulsion | 2791.33382922 | Eh |
| Dispersion correction | -0.023462786 | Eh |
Report data
This HTML file
