GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF104_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429090 |
| 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 | C16 | 1.799591 |
| S1 | O6 | 1.444179 |
| S1 | O7 | 1.439426 |
| S1 | N11 | 1.671519 |
| F2 | C23 | 1.332014 |
| F3 | C23 | 1.337591 |
| F4 | C23 | 1.340246 |
| O5 | C17 | 1.346499 |
| O5 | C19 | 1.414781 |
| O8 | C21 | 1.207972 |
| O9 | C25 | 1.318608 |
| O9 | C28 | 1.422348 |
| O10 | C29 | 1.418937 |
| O10 | C26 | 1.320736 |
| N11 | C21 | 1.363953 |
| N11 | H30 | 1.024692 |
| N12 | C16 | 1.316403 |
| N12 | C22 | 1.318436 |
| N13 | C21 | 1.387347 |
| N13 | C24 | 1.376342 |
| N13 | H36 | 1.008861 |
| N14 | C25 | 1.328899 |
| N14 | C24 | 1.322587 |
| N15 | C24 | 1.321522 |
| N15 | C26 | 1.325089 |
| C16 | C17 | 1.391332 |
| C17 | C18 | 1.392575 |
| C18 | H31 | 1.081438 |
| C18 | C20 | 1.380643 |
| C19 | H33 | 1.090694 |
| C19 | C23 | 1.512428 |
| C19 | H32 | 1.092076 |
| C20 | H34 | 1.081189 |
| C20 | C22 | 1.388895 |
| C22 | H35 | 1.083054 |
| C25 | C27 | 1.385261 |
| C26 | C27 | 1.390634 |
| C27 | H37 | 1.078974 |
| C28 | H39 | 1.086237 |
| C28 | H40 | 1.090703 |
| C28 | H38 | 1.090768 |
| C29 | H43 | 1.086633 |
| C29 | H42 | 1.090316 |
| C29 | H41 | 1.090239 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96327403 | Eh |
| Nuclear Repulsion | 3167.16206773 | Eh |
| Electronic Energy | -5132.12534176 | Eh |
| One Electron Energy | -9000.04914613 | Eh |
| Two Electron Energy | 3867.92380437 | Eh |
| Potential Energy | -3923.23596252 | Eh |
| Kinetic Energy | 1958.27268849 | Eh |
| Virial Ratio | 2.00341658 | |
| Dispersion correction | -0.023233020 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.22079 | -35.36975 | 1.85104 |
| y | 2.68738 | -3.56804 | -0.88066 |
| z | -10.86651 | 9.08120 | -1.78531 |
| μ [Debye] | 6.90940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96327403 | Eh |
| Final Single Point Energy | -1964.98650705 | |
| Nuclear Repulsion | 3167.16206773 | Eh |
| Dispersion correction | -0.023233020 | Eh |
Report data
This HTML file
