GENERAL INFO
| Title: | carfentrazone-ethyl_CONF56_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364533 |
| 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 | 1.795683 |
| Cl2 | C18 | 1.727149 |
| F3 | C20 | 1.326570 |
| F4 | C22 | 1.349080 |
| F5 | C22 | 1.349669 |
| O6 | C25 | 1.434811 |
| O6 | C24 | 1.324601 |
| O7 | C17 | 1.201488 |
| O8 | C24 | 1.197873 |
| N9 | C14 | 1.400539 |
| N9 | C17 | 1.372475 |
| N9 | N11 | 1.364294 |
| N10 | C22 | 1.411891 |
| N10 | C17 | 1.397381 |
| N10 | C19 | 1.380825 |
| N11 | C19 | 1.281234 |
| C12 | C13 | 1.504013 |
| C12 | C15 | 1.388774 |
| C12 | C18 | 1.394113 |
| C13 | H28 | 1.089484 |
| C13 | C16 | 1.525158 |
| C13 | H27 | 1.091514 |
| C14 | C20 | 1.386837 |
| C14 | C15 | 1.386876 |
| C15 | H29 | 1.081949 |
| C16 | H30 | 1.087507 |
| C16 | C24 | 1.517526 |
| C18 | C21 | 1.384051 |
| C19 | C23 | 1.480464 |
| C20 | C21 | 1.379019 |
| C21 | H31 | 1.080944 |
| C22 | H32 | 1.089724 |
| C23 | H34 | 1.089340 |
| C23 | H33 | 1.086681 |
| C23 | H35 | 1.089285 |
| C25 | H37 | 1.091180 |
| C25 | C26 | 1.513162 |
| C25 | H36 | 1.089316 |
| C26 | H38 | 1.088263 |
| C26 | H40 | 1.091222 |
| C26 | H39 | 1.089196 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09018092 | Eh |
| Nuclear Repulsion | 2789.26365963 | Eh |
| Electronic Energy | -4979.35384055 | Eh |
| One Electron Energy | -8560.12616039 | Eh |
| Two Electron Energy | 3580.77231984 | Eh |
| Potential Energy | -4374.06831439 | Eh |
| Kinetic Energy | 2183.97813347 | Eh |
| Virial Ratio | 2.00279858 | |
| Dispersion correction | -0.023144461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.75353 | 0.38405 | 1.13758 |
| y | 22.33614 | -21.27372 | 1.06242 |
| z | 6.25233 | -6.53943 | -0.28711 |
| μ [Debye] | 4.02316 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09018092 | Eh |
| Final Single Point Energy | -2190.11332538 | |
| Nuclear Repulsion | 2789.26365963 | Eh |
| Dispersion correction | -0.023144461 | Eh |
Report data
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