GENERAL INFO
| Title: | carfentrazone-ethyl_CONF197_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364555 |
| 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 | 1.794583 |
| Cl2 | C18 | 1.727173 |
| F3 | C20 | 1.326260 |
| F4 | C22 | 1.351151 |
| F5 | C22 | 1.348617 |
| O6 | C25 | 1.431828 |
| O6 | C24 | 1.326984 |
| O7 | C17 | 1.201489 |
| O8 | C24 | 1.196616 |
| N9 | N11 | 1.364954 |
| N9 | C14 | 1.400601 |
| N9 | C17 | 1.372595 |
| N10 | C17 | 1.397164 |
| N10 | C19 | 1.382192 |
| N10 | C22 | 1.411914 |
| N11 | C19 | 1.281429 |
| C12 | C18 | 1.393333 |
| C12 | C15 | 1.388508 |
| C12 | C13 | 1.503600 |
| C13 | H28 | 1.089406 |
| C13 | H27 | 1.090769 |
| C13 | C16 | 1.526014 |
| C14 | C20 | 1.386433 |
| C14 | C15 | 1.385243 |
| C15 | H29 | 1.080952 |
| C16 | C24 | 1.517645 |
| C16 | H30 | 1.088504 |
| C18 | C21 | 1.384867 |
| C19 | C23 | 1.480216 |
| C20 | C21 | 1.379417 |
| C21 | H31 | 1.080991 |
| C22 | H32 | 1.089570 |
| C23 | H35 | 1.089374 |
| C23 | H33 | 1.086618 |
| C23 | H34 | 1.089388 |
| C25 | C26 | 1.510445 |
| C25 | H36 | 1.092264 |
| C25 | H37 | 1.091888 |
| C26 | H40 | 1.089736 |
| C26 | H38 | 1.090782 |
| C26 | H39 | 1.089507 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08955962 | Eh |
| Nuclear Repulsion | 2814.10284133 | Eh |
| Electronic Energy | -5004.19240095 | Eh |
| One Electron Energy | -8609.61930255 | Eh |
| Two Electron Energy | 3605.42690161 | Eh |
| Potential Energy | -4374.06880196 | Eh |
| Kinetic Energy | 2183.97924234 | Eh |
| Virial Ratio | 2.00279779 | |
| Dispersion correction | -0.023225321 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.42987 | -3.31223 | 1.11764 |
| y | 19.12800 | -18.59266 | 0.53534 |
| z | -9.21226 | 7.86084 | -1.35142 |
| μ [Debye] | 4.66061 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.08955962 | Eh |
| Final Single Point Energy | -2190.11278494 | |
| Nuclear Repulsion | 2814.10284133 | Eh |
| Dispersion correction | -0.023225321 | Eh |
Report data
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