GENERAL INFO
| Title: | carfentrazone-ethyl_CONF245_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364390 |
| 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 | 1.799170 |
| Cl2 | C18 | 1.729005 |
| F3 | C20 | 1.331960 |
| F4 | C22 | 1.350213 |
| F5 | C22 | 1.349348 |
| O6 | C25 | 1.442592 |
| O6 | C24 | 1.313259 |
| O7 | C17 | 1.214624 |
| O8 | C24 | 1.206755 |
| N9 | N11 | 1.366698 |
| N9 | C17 | 1.360642 |
| N9 | C14 | 1.400758 |
| N10 | C19 | 1.382397 |
| N10 | C17 | 1.384321 |
| N10 | C22 | 1.415759 |
| N11 | C19 | 1.283535 |
| C12 | C13 | 1.504296 |
| C12 | C18 | 1.394258 |
| C12 | C15 | 1.391589 |
| C13 | H27 | 1.090841 |
| C13 | C16 | 1.524883 |
| C13 | H28 | 1.087344 |
| C14 | C15 | 1.383552 |
| C14 | C20 | 1.386219 |
| C15 | H29 | 1.083090 |
| C16 | H30 | 1.088645 |
| C16 | C24 | 1.517142 |
| C18 | C21 | 1.387036 |
| C19 | C23 | 1.476192 |
| C20 | C21 | 1.376060 |
| C21 | H31 | 1.081644 |
| C22 | H32 | 1.088453 |
| C23 | H33 | 1.089242 |
| C23 | H34 | 1.089139 |
| C23 | H35 | 1.086594 |
| C25 | H37 | 1.090433 |
| C25 | C26 | 1.510283 |
| C25 | H36 | 1.087820 |
| C26 | H38 | 1.088877 |
| C26 | H40 | 1.089100 |
| C26 | H39 | 1.090642 |
Solvation input
| CPCM Dielectric | -0.04205156Eh |
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 | -2190.10565658 | Eh |
| Nuclear Repulsion | 2784.02171047 | Eh |
| Electronic Energy | -4974.12736705 | Eh |
| One Electron Energy | -8550.05548769 | Eh |
| Two Electron Energy | 3575.92812064 | Eh |
| Potential Energy | -4374.02867748 | Eh |
| Kinetic Energy | 2183.92302090 | Eh |
| Virial Ratio | 2.00283098 | |
| Dispersion correction | -0.023224630 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.36388 | 10.58920 | 0.22532 |
| y | 14.38374 | -14.10301 | 0.28073 |
| z | -1.12568 | 1.37583 | 0.25014 |
| μ [Debye] | 1.11420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10565658 | Eh |
| Final Single Point Energy | -2190.12888121 | |
| CPCM Dielectric | -0.04205156 | Eh |
| Nuclear Repulsion | 2784.02171047 | Eh |
| Dispersion correction | -0.023224630 | Eh |
Report data
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