GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF116_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429087 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H14F3N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N11 | 1.670647 |
| S1 | O6 | 1.444618 |
| S1 | O7 | 1.440289 |
| S1 | C16 | 1.798796 |
| F2 | C23 | 1.333890 |
| F3 | C23 | 1.336883 |
| F4 | C23 | 1.340531 |
| O5 | C17 | 1.347971 |
| O5 | C19 | 1.415334 |
| O8 | C21 | 1.207765 |
| O9 | C28 | 1.421966 |
| O9 | C25 | 1.318527 |
| O10 | C29 | 1.418665 |
| O10 | C26 | 1.320465 |
| N11 | C21 | 1.364085 |
| N11 | H30 | 1.024845 |
| N12 | C22 | 1.317590 |
| N12 | C16 | 1.317189 |
| N13 | C21 | 1.385945 |
| N13 | C24 | 1.375821 |
| N13 | H36 | 1.008939 |
| N14 | C25 | 1.328970 |
| N14 | C24 | 1.322446 |
| N15 | C24 | 1.321091 |
| N15 | C26 | 1.325033 |
| C16 | C17 | 1.393517 |
| C17 | C18 | 1.392891 |
| C18 | H31 | 1.081208 |
| C18 | C20 | 1.379369 |
| C19 | C23 | 1.513991 |
| C19 | H32 | 1.091164 |
| C19 | H33 | 1.089849 |
| C20 | H34 | 1.081128 |
| C20 | C22 | 1.388819 |
| C22 | H35 | 1.082917 |
| C25 | C27 | 1.385194 |
| C26 | C27 | 1.390519 |
| C27 | H37 | 1.079016 |
| C28 | H40 | 1.086186 |
| C28 | H39 | 1.090847 |
| C28 | H38 | 1.090701 |
| C29 | H43 | 1.086640 |
| C29 | H42 | 1.090267 |
| C29 | H41 | 1.090217 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96500280 | Eh |
| Nuclear Repulsion | 3184.28926557 | Eh |
| Electronic Energy | -5149.25426837 | Eh |
| One Electron Energy | -9034.31717646 | Eh |
| Two Electron Energy | 3885.06290809 | Eh |
| Potential Energy | -3923.24237806 | Eh |
| Kinetic Energy | 1958.27737526 | Eh |
| Virial Ratio | 2.00341506 | |
| Dispersion correction | -0.023406175 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.54829 | -33.76609 | 1.78220 |
| y | 2.73526 | -3.73821 | -1.00295 |
| z | -9.31652 | 7.96622 | -1.35030 |
| μ [Debye] | 6.22893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.9650028 | Eh |
| Final Single Point Energy | -1964.98840897 | |
| Nuclear Repulsion | 3184.28926557 | Eh |
| Dispersion correction | -0.023406175 | Eh |
Report data
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