GENERAL INFO
| Title: | carfentrazone-ethyl_CONF115_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364575 |
| 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 | 1.780333 |
| Cl2 | C18 | 1.727327 |
| F3 | C20 | 1.326866 |
| F4 | C22 | 1.350495 |
| F5 | C22 | 1.348573 |
| O6 | C25 | 1.435822 |
| O6 | C24 | 1.322869 |
| O7 | C17 | 1.201726 |
| O8 | C24 | 1.197335 |
| N9 | C14 | 1.399898 |
| N9 | C17 | 1.370073 |
| N9 | N11 | 1.365484 |
| N10 | C22 | 1.411365 |
| N10 | C17 | 1.397248 |
| N10 | C19 | 1.381351 |
| N11 | C19 | 1.281491 |
| C12 | C18 | 1.393298 |
| C12 | C15 | 1.389394 |
| C12 | C13 | 1.502671 |
| C13 | C16 | 1.531382 |
| C13 | H28 | 1.090626 |
| C13 | H27 | 1.089583 |
| C14 | C20 | 1.386778 |
| C14 | C15 | 1.385642 |
| C15 | H29 | 1.083024 |
| C16 | C24 | 1.519741 |
| C16 | H30 | 1.089404 |
| C18 | C21 | 1.385014 |
| C19 | C23 | 1.480763 |
| C20 | C21 | 1.378677 |
| C21 | H31 | 1.080973 |
| C22 | H32 | 1.089663 |
| C23 | H33 | 1.089322 |
| C23 | H35 | 1.086643 |
| C23 | H34 | 1.089259 |
| C25 | C26 | 1.508298 |
| C25 | H37 | 1.092256 |
| C25 | H36 | 1.091830 |
| C26 | H39 | 1.089837 |
| C26 | H38 | 1.089617 |
| C26 | H40 | 1.089668 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09087739 | Eh |
| Nuclear Repulsion | 2817.10227946 | Eh |
| Electronic Energy | -5007.19315685 | Eh |
| One Electron Energy | -8615.73218686 | Eh |
| Two Electron Energy | 3608.53903001 | Eh |
| Potential Energy | -4374.08169669 | Eh |
| Kinetic Energy | 2183.99081930 | Eh |
| Virial Ratio | 2.00279308 | |
| Dispersion correction | -0.023791215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.91317 | -0.10835 | 0.80482 |
| y | 17.51928 | -17.11037 | 0.40891 |
| z | 8.98146 | -8.19804 | 0.78342 |
| μ [Debye] | 3.03816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09087739 | Eh |
| Final Single Point Energy | -2190.1146686 | |
| Nuclear Repulsion | 2817.10227946 | Eh |
| Dispersion correction | -0.023791215 | Eh |
Report data
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