GENERAL INFO
| Title: | carfentrazone-ethyl_CONF226_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364545 |
| 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 | 1.793509 |
| Cl2 | C18 | 1.727393 |
| F3 | C20 | 1.326748 |
| F4 | C22 | 1.350408 |
| F5 | C22 | 1.349363 |
| O6 | C25 | 1.432865 |
| O6 | C24 | 1.326336 |
| O7 | C17 | 1.201717 |
| O8 | C24 | 1.197162 |
| N9 | N11 | 1.364920 |
| N9 | C14 | 1.399915 |
| N9 | C17 | 1.371047 |
| N10 | C19 | 1.382233 |
| N10 | C22 | 1.411179 |
| N10 | C17 | 1.397144 |
| N11 | C19 | 1.281173 |
| C12 | C15 | 1.388825 |
| C12 | C18 | 1.393874 |
| C12 | C13 | 1.503677 |
| C13 | H28 | 1.089601 |
| C13 | C16 | 1.526180 |
| C13 | H27 | 1.090972 |
| C14 | C15 | 1.386149 |
| C14 | C20 | 1.386778 |
| C15 | H29 | 1.081822 |
| C16 | H30 | 1.088062 |
| C16 | C24 | 1.517107 |
| C18 | C21 | 1.384353 |
| C19 | C23 | 1.480528 |
| C20 | C21 | 1.379139 |
| C21 | H31 | 1.080925 |
| C22 | H32 | 1.089661 |
| C23 | H35 | 1.089361 |
| C23 | H33 | 1.086601 |
| C23 | H34 | 1.089360 |
| C25 | C26 | 1.513403 |
| C25 | H36 | 1.091414 |
| C25 | H37 | 1.089395 |
| C26 | H39 | 1.090427 |
| C26 | H38 | 1.088050 |
| C26 | H40 | 1.089584 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08994220 | Eh |
| Nuclear Repulsion | 2775.38961655 | Eh |
| Electronic Energy | -4965.47955875 | Eh |
| One Electron Energy | -8532.47953742 | Eh |
| Two Electron Energy | 3566.99997867 | Eh |
| Potential Energy | -4374.06960549 | Eh |
| Kinetic Energy | 2183.97966329 | Eh |
| Virial Ratio | 2.00279777 | |
| Dispersion correction | -0.021913714 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.87561 | 1.88082 | 1.00520 |
| y | 21.31918 | -20.85297 | 0.46622 |
| z | -6.86850 | 5.56574 | -1.30276 |
| μ [Debye] | 4.34713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.0899422 | Eh |
| Final Single Point Energy | -2190.11185591 | |
| Nuclear Repulsion | 2775.38961655 | Eh |
| Dispersion correction | -0.021913714 | Eh |
Report data
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