GENERAL INFO
| Title: | carfentrazone-ethyl_CONF114_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364436 |
| 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 | 1.793465 |
| Cl2 | C18 | 1.728466 |
| F3 | C20 | 1.331997 |
| F4 | C22 | 1.349696 |
| F5 | C22 | 1.350408 |
| O6 | C24 | 1.313821 |
| O6 | C25 | 1.443167 |
| O7 | C17 | 1.213630 |
| O8 | C24 | 1.206362 |
| N9 | C14 | 1.401253 |
| N9 | C17 | 1.361967 |
| N9 | N11 | 1.366782 |
| N10 | C22 | 1.416815 |
| N10 | C17 | 1.386978 |
| N10 | C19 | 1.382543 |
| N11 | C19 | 1.282825 |
| C12 | C18 | 1.393715 |
| C12 | C13 | 1.503347 |
| C12 | C15 | 1.389237 |
| C13 | H28 | 1.089563 |
| C13 | H27 | 1.090217 |
| C13 | C16 | 1.530337 |
| C14 | C20 | 1.385715 |
| C14 | C15 | 1.386097 |
| C15 | H29 | 1.082472 |
| C16 | H30 | 1.088043 |
| C16 | C24 | 1.515873 |
| C18 | C21 | 1.384793 |
| C19 | C23 | 1.476220 |
| C20 | C21 | 1.378617 |
| C21 | H31 | 1.081785 |
| C22 | H32 | 1.088106 |
| C23 | H34 | 1.089311 |
| C23 | H35 | 1.087317 |
| C23 | H33 | 1.089143 |
| C25 | H37 | 1.090916 |
| C25 | H36 | 1.091062 |
| C25 | C26 | 1.505812 |
| C26 | H38 | 1.090004 |
| C26 | H39 | 1.089901 |
| C26 | H40 | 1.090138 |
Solvation input
| CPCM Dielectric | -0.04019983Eh |
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 | -2190.10747102 | Eh |
| Nuclear Repulsion | 2809.92406468 | Eh |
| Electronic Energy | -5000.03153571 | Eh |
| One Electron Energy | -8601.42989773 | Eh |
| Two Electron Energy | 3601.39836202 | Eh |
| Potential Energy | -4374.01852171 | Eh |
| Kinetic Energy | 2183.91105069 | Eh |
| Virial Ratio | 2.00283730 | |
| Dispersion correction | -0.023866524 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.40540 | -0.18465 | 1.22075 |
| y | 24.02101 | -22.15618 | 1.86482 |
| z | 3.28933 | -3.80535 | -0.51602 |
| μ [Debye] | 5.81514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10747102 | Eh |
| Final Single Point Energy | -2190.13133755 | |
| CPCM Dielectric | -0.04019983 | Eh |
| Nuclear Repulsion | 2809.92406468 | Eh |
| Dispersion correction | -0.023866524 | Eh |
Report data
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