GENERAL INFO
| Title: | carfentrazone-ethyl_CONF213_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364550 |
| 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 | 1.776222 |
| Cl2 | C18 | 1.725910 |
| F3 | C20 | 1.327293 |
| F4 | C22 | 1.349006 |
| F5 | C22 | 1.349020 |
| O6 | C24 | 1.326681 |
| O6 | C25 | 1.432958 |
| O7 | C17 | 1.203395 |
| O8 | C24 | 1.193767 |
| N9 | C17 | 1.369576 |
| N9 | N11 | 1.364246 |
| N9 | C14 | 1.399720 |
| N10 | C22 | 1.412368 |
| N10 | C17 | 1.395291 |
| N10 | C19 | 1.383169 |
| N11 | C19 | 1.281732 |
| C12 | C18 | 1.393349 |
| C12 | C13 | 1.504106 |
| C12 | C15 | 1.388800 |
| C13 | H28 | 1.088852 |
| C13 | H27 | 1.091179 |
| C13 | C16 | 1.535756 |
| C14 | C15 | 1.384556 |
| C14 | C20 | 1.387506 |
| C15 | H29 | 1.083186 |
| C16 | H30 | 1.090565 |
| C16 | C24 | 1.521607 |
| C18 | C21 | 1.386013 |
| C19 | C23 | 1.480615 |
| C20 | C21 | 1.377223 |
| C21 | H31 | 1.081011 |
| C22 | H32 | 1.089285 |
| C23 | H35 | 1.089138 |
| C23 | H33 | 1.086697 |
| C23 | H34 | 1.089469 |
| C25 | H37 | 1.092075 |
| C25 | H36 | 1.092784 |
| C25 | C26 | 1.509628 |
| C26 | H40 | 1.089814 |
| C26 | H38 | 1.089706 |
| C26 | H39 | 1.089573 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08687890 | Eh |
| Nuclear Repulsion | 2816.70050683 | Eh |
| Electronic Energy | -5006.78738573 | Eh |
| One Electron Energy | -8615.12656193 | Eh |
| Two Electron Energy | 3608.33917620 | Eh |
| Potential Energy | -4374.07646162 | Eh |
| Kinetic Energy | 2183.98958272 | Eh |
| Virial Ratio | 2.00279182 | |
| Dispersion correction | -0.023939160 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.94127 | 0.72645 | 1.66772 |
| y | 7.46712 | -7.76687 | -0.29975 |
| z | 0.82388 | -0.52076 | 0.30313 |
| μ [Debye] | 4.37531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.0868789 | Eh |
| Final Single Point Energy | -2190.11081806 | |
| Nuclear Repulsion | 2816.70050683 | Eh |
| Dispersion correction | -0.023939160 | Eh |
Report data
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