GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF128_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429050 |
| 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 | 1.662517 |
| S1 | O7 | 1.451925 |
| S1 | C16 | 1.790162 |
| S1 | O6 | 1.445650 |
| F2 | C23 | 1.335437 |
| F3 | C23 | 1.337689 |
| F4 | C23 | 1.337583 |
| O5 | C17 | 1.341176 |
| O5 | C19 | 1.412038 |
| O8 | C21 | 1.214873 |
| O9 | C28 | 1.428139 |
| O9 | C25 | 1.321448 |
| O10 | C26 | 1.322053 |
| O10 | C29 | 1.425272 |
| N11 | H30 | 1.031847 |
| N11 | C21 | 1.372109 |
| N12 | C22 | 1.322470 |
| N12 | C16 | 1.313325 |
| N13 | C24 | 1.381574 |
| N13 | C21 | 1.373257 |
| N13 | H36 | 1.012188 |
| N14 | C24 | 1.320788 |
| N14 | C25 | 1.329242 |
| N15 | C24 | 1.320248 |
| N15 | C26 | 1.326664 |
| C16 | C17 | 1.395587 |
| C17 | C18 | 1.391350 |
| C18 | H31 | 1.080602 |
| C18 | C20 | 1.381838 |
| C19 | H33 | 1.090888 |
| C19 | C23 | 1.513569 |
| C19 | H32 | 1.091656 |
| C20 | H34 | 1.080703 |
| C20 | C22 | 1.386482 |
| C22 | H35 | 1.081471 |
| C25 | C27 | 1.383696 |
| C26 | C27 | 1.389789 |
| C27 | H37 | 1.080011 |
| C28 | H40 | 1.089357 |
| C28 | H38 | 1.085945 |
| C28 | H39 | 1.088506 |
| C29 | H41 | 1.086531 |
| C29 | H42 | 1.089421 |
| C29 | H43 | 1.089309 |
Solvation input
| CPCM Dielectric | -0.07051310Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.99315714 | Eh |
| Nuclear Repulsion | 3350.32609022 | Eh |
| Electronic Energy | -5315.31924736 | Eh |
| One Electron Energy | -9364.93767706 | Eh |
| Two Electron Energy | 4049.61842971 | Eh |
| Potential Energy | -3923.17774870 | Eh |
| Kinetic Energy | 1958.18459157 | Eh |
| Virial Ratio | 2.00347698 | |
| Dispersion correction | -0.026605115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.81288 | -11.83562 | 0.97726 |
| y | -9.82008 | 4.94407 | -4.87601 |
| z | -9.28357 | 11.23446 | 1.95088 |
| μ [Debye] | 13.57816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99315714 | Eh |
| Final Single Point Energy | -1965.01976225 | |
| CPCM Dielectric | -0.0705131 | Eh |
| Nuclear Repulsion | 3350.32609022 | Eh |
| Dispersion correction | -0.026605115 | Eh |
Report data
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