GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF106_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429088 |
| 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 | 1.669336 |
| S1 | O6 | 1.440591 |
| S1 | O7 | 1.444089 |
| S1 | C16 | 1.798837 |
| F2 | C23 | 1.333643 |
| F3 | C23 | 1.340435 |
| F4 | C23 | 1.336290 |
| O5 | C19 | 1.414697 |
| O5 | C17 | 1.347997 |
| O8 | C21 | 1.207528 |
| O9 | C28 | 1.421369 |
| O9 | C25 | 1.318898 |
| O10 | C26 | 1.320659 |
| O10 | C29 | 1.419097 |
| N11 | H30 | 1.023877 |
| N11 | C21 | 1.364993 |
| N12 | C16 | 1.317372 |
| N12 | C22 | 1.317711 |
| N13 | C24 | 1.376155 |
| N13 | C21 | 1.385682 |
| N13 | H36 | 1.008914 |
| N14 | C24 | 1.322866 |
| N14 | C25 | 1.329372 |
| N15 | C24 | 1.321299 |
| N15 | C26 | 1.324655 |
| C16 | C17 | 1.393261 |
| C17 | C18 | 1.393290 |
| C18 | C20 | 1.379785 |
| C18 | H31 | 1.081431 |
| C19 | C23 | 1.515537 |
| C19 | H32 | 1.089902 |
| C19 | H33 | 1.091674 |
| C20 | C22 | 1.388764 |
| C20 | H34 | 1.081160 |
| C22 | H35 | 1.083016 |
| C25 | C27 | 1.385448 |
| C26 | C27 | 1.390349 |
| C27 | H37 | 1.078971 |
| C28 | H38 | 1.086291 |
| C28 | H40 | 1.090687 |
| C28 | H39 | 1.090852 |
| C29 | H42 | 1.090276 |
| C29 | H41 | 1.086601 |
| C29 | H43 | 1.090325 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96492111 | Eh |
| Nuclear Repulsion | 3176.73778825 | Eh |
| Electronic Energy | -5141.70270937 | Eh |
| One Electron Energy | -9019.24038253 | Eh |
| Two Electron Energy | 3877.53767317 | Eh |
| Potential Energy | -3923.22734715 | Eh |
| Kinetic Energy | 1958.26242603 | Eh |
| Virial Ratio | 2.00342267 | |
| Dispersion correction | -0.023253235 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.73009 | -34.01038 | 1.71971 |
| y | 5.91177 | -6.25930 | -0.34753 |
| z | 6.53929 | -4.95643 | 1.58287 |
| μ [Debye] | 6.00620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96492111 | Eh |
| Final Single Point Energy | -1964.98817435 | |
| Nuclear Repulsion | 3176.73778825 | Eh |
| Dispersion correction | -0.023253235 | Eh |
Report data
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