GENERAL INFO
| Title: | carfentrazone-ethyl_CONF117_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364434 |
| 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 | 1.793941 |
| Cl2 | C18 | 1.730245 |
| F3 | C20 | 1.332444 |
| F4 | C22 | 1.350661 |
| F5 | C22 | 1.350181 |
| O6 | C25 | 1.441863 |
| O6 | C24 | 1.311847 |
| O7 | C17 | 1.213953 |
| O8 | C24 | 1.206882 |
| N9 | N11 | 1.367012 |
| N9 | C17 | 1.360480 |
| N9 | C14 | 1.401999 |
| N10 | C19 | 1.383207 |
| N10 | C17 | 1.386761 |
| N10 | C22 | 1.416884 |
| N11 | C19 | 1.283396 |
| C12 | C18 | 1.393894 |
| C12 | C13 | 1.500827 |
| C12 | C15 | 1.389956 |
| C13 | H28 | 1.090199 |
| C13 | C16 | 1.531880 |
| C13 | H27 | 1.091209 |
| C14 | C20 | 1.386017 |
| C14 | C15 | 1.386282 |
| C15 | H29 | 1.081822 |
| C16 | H30 | 1.088175 |
| C16 | C24 | 1.515856 |
| C18 | C21 | 1.384489 |
| C19 | C23 | 1.476346 |
| C20 | C21 | 1.377266 |
| C21 | H31 | 1.081691 |
| C22 | H32 | 1.087879 |
| C23 | H34 | 1.089199 |
| C23 | H33 | 1.086874 |
| C23 | H35 | 1.089645 |
| C25 | C26 | 1.506379 |
| C25 | H36 | 1.091379 |
| C25 | H37 | 1.090996 |
| C26 | H40 | 1.090029 |
| C26 | H38 | 1.089602 |
| C26 | H39 | 1.090346 |
Solvation input
| CPCM Dielectric | -0.04209609Eh |
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 | -2190.10630184 | Eh |
| Nuclear Repulsion | 2827.87203533 | Eh |
| Electronic Energy | -5017.97833718 | Eh |
| One Electron Energy | -8638.18081665 | Eh |
| Two Electron Energy | 3620.20247948 | Eh |
| Potential Energy | -4374.02470769 | Eh |
| Kinetic Energy | 2183.91840585 | Eh |
| Virial Ratio | 2.00283339 | |
| Dispersion correction | -0.023747579 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.00871 | 12.72071 | 0.71201 |
| y | 11.99491 | -11.23423 | 0.76068 |
| z | 3.99207 | -4.45697 | -0.46490 |
| μ [Debye] | 2.90002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10630184 | Eh |
| Final Single Point Energy | -2190.13004942 | |
| CPCM Dielectric | -0.04209609 | Eh |
| Nuclear Repulsion | 2827.87203533 | Eh |
| Dispersion correction | -0.023747579 | Eh |
Report data
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