GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF105_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429089 |
| 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 | 1.668781 |
| S1 | O6 | 1.440527 |
| S1 | O7 | 1.444239 |
| S1 | C16 | 1.798905 |
| F2 | C23 | 1.334000 |
| F3 | C23 | 1.340020 |
| F4 | C23 | 1.336706 |
| O5 | C19 | 1.414867 |
| O5 | C17 | 1.347982 |
| O8 | C21 | 1.207399 |
| O9 | C28 | 1.421598 |
| O9 | C25 | 1.318833 |
| O10 | C26 | 1.320662 |
| O10 | C29 | 1.419179 |
| N11 | H30 | 1.024116 |
| N11 | C21 | 1.365329 |
| N12 | C16 | 1.317555 |
| N12 | C22 | 1.317660 |
| N13 | C24 | 1.376140 |
| N13 | C21 | 1.385994 |
| N13 | H36 | 1.008918 |
| N14 | C24 | 1.322850 |
| N14 | C25 | 1.329244 |
| N15 | C24 | 1.321244 |
| N15 | C26 | 1.324761 |
| C16 | C17 | 1.393214 |
| C17 | C18 | 1.393356 |
| C18 | C20 | 1.379692 |
| C18 | H31 | 1.081490 |
| C19 | H32 | 1.089683 |
| C19 | H33 | 1.091424 |
| C19 | C23 | 1.515077 |
| C20 | C22 | 1.388900 |
| C20 | H34 | 1.081149 |
| C22 | H35 | 1.083032 |
| C25 | C27 | 1.385415 |
| C26 | C27 | 1.390361 |
| C27 | H37 | 1.078961 |
| C28 | H39 | 1.086329 |
| C28 | H38 | 1.090789 |
| C28 | H40 | 1.090880 |
| C29 | H43 | 1.090238 |
| C29 | H42 | 1.086601 |
| C29 | H41 | 1.090363 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96490719 | Eh |
| Nuclear Repulsion | 3179.62848219 | Eh |
| Electronic Energy | -5144.59338938 | Eh |
| One Electron Energy | -9025.01899316 | Eh |
| Two Electron Energy | 3880.42560377 | Eh |
| Potential Energy | -3923.22738466 | Eh |
| Kinetic Energy | 1958.26247747 | Eh |
| Virial Ratio | 2.00342264 | |
| Dispersion correction | -0.023313189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.56419 | -33.86042 | 1.70377 |
| y | 6.08170 | -6.40405 | -0.32236 |
| z | 6.39568 | -4.81055 | 1.58513 |
| μ [Debye] | 5.97153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96490719 | Eh |
| Final Single Point Energy | -1964.98822038 | |
| Nuclear Repulsion | 3179.62848219 | Eh |
| Dispersion correction | -0.023313189 | Eh |
Report data
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