GENERAL INFO
| Title: | carfentrazone-ethyl_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364372 |
| 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 | 1.790107 |
| Cl2 | C18 | 1.728718 |
| F3 | C20 | 1.330921 |
| F4 | C22 | 1.349864 |
| F5 | C22 | 1.350297 |
| O6 | C25 | 1.443886 |
| O6 | C24 | 1.316667 |
| O7 | C17 | 1.214806 |
| O8 | C24 | 1.204711 |
| N9 | C17 | 1.360633 |
| N9 | C14 | 1.401689 |
| N9 | N11 | 1.367643 |
| N10 | C19 | 1.383650 |
| N10 | C22 | 1.417112 |
| N10 | C17 | 1.386413 |
| N11 | C19 | 1.283109 |
| C12 | C18 | 1.393121 |
| C12 | C13 | 1.503616 |
| C12 | C15 | 1.390092 |
| C13 | C16 | 1.529281 |
| C13 | H27 | 1.090571 |
| C13 | H28 | 1.089980 |
| C14 | C20 | 1.386328 |
| C14 | C15 | 1.385875 |
| C15 | H29 | 1.082451 |
| C16 | C24 | 1.517586 |
| C16 | H30 | 1.088078 |
| C18 | C21 | 1.385084 |
| C19 | C23 | 1.476758 |
| C20 | C21 | 1.377701 |
| C21 | H31 | 1.081849 |
| C22 | H32 | 1.087837 |
| C23 | H35 | 1.089215 |
| C23 | H34 | 1.086894 |
| C23 | H33 | 1.089347 |
| C25 | C26 | 1.509748 |
| C25 | H36 | 1.090140 |
| C25 | H37 | 1.087860 |
| C26 | H40 | 1.090003 |
| C26 | H38 | 1.088888 |
| C26 | H39 | 1.090315 |
Solvation input
| CPCM Dielectric | -0.03982673Eh |
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 | -2190.10755098 | Eh |
| Nuclear Repulsion | 2815.48596764 | Eh |
| Electronic Energy | -5005.59351861 | Eh |
| One Electron Energy | -8612.65966651 | Eh |
| Two Electron Energy | 3607.06614790 | Eh |
| Potential Energy | -4374.00954808 | Eh |
| Kinetic Energy | 2183.90199711 | Eh |
| Virial Ratio | 2.00284150 | |
| Dispersion correction | -0.024357666 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.68356 | -2.51674 | 1.16682 |
| y | 7.78244 | -8.61759 | -0.83515 |
| z | 16.05367 | -14.19106 | 1.86261 |
| μ [Debye] | 5.97634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10755098 | Eh |
| Final Single Point Energy | -2190.13190864 | |
| CPCM Dielectric | -0.03982673 | Eh |
| Nuclear Repulsion | 2815.48596764 | Eh |
| Dispersion correction | -0.024357666 | Eh |
Report data
This HTML file
