GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF98_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429082 |
| 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 | 1.659615 |
| S1 | O7 | 1.441411 |
| S1 | O6 | 1.445990 |
| S1 | C16 | 1.801159 |
| F2 | C23 | 1.336816 |
| F3 | C23 | 1.340972 |
| F4 | C23 | 1.331157 |
| O5 | C19 | 1.413167 |
| O5 | C17 | 1.350410 |
| O8 | C21 | 1.202279 |
| O9 | C25 | 1.318994 |
| O9 | C28 | 1.422045 |
| O10 | C29 | 1.418450 |
| O10 | C26 | 1.321004 |
| N11 | H30 | 1.026544 |
| N11 | C21 | 1.374651 |
| N12 | C16 | 1.312996 |
| N12 | C22 | 1.322120 |
| N13 | C24 | 1.374615 |
| N13 | C21 | 1.389566 |
| N13 | H36 | 1.008850 |
| N14 | C24 | 1.323388 |
| N14 | C25 | 1.328566 |
| N15 | C24 | 1.321916 |
| N15 | C26 | 1.324479 |
| C16 | C17 | 1.391072 |
| C17 | C18 | 1.388217 |
| C18 | H31 | 1.080958 |
| C18 | C20 | 1.383740 |
| C19 | H33 | 1.090152 |
| C19 | H32 | 1.093209 |
| C19 | C23 | 1.514231 |
| C20 | H34 | 1.081048 |
| C20 | C22 | 1.386458 |
| C22 | H35 | 1.082943 |
| C25 | C27 | 1.385306 |
| C26 | C27 | 1.390580 |
| C27 | H37 | 1.079008 |
| C28 | H38 | 1.086330 |
| C28 | H39 | 1.090681 |
| C28 | H40 | 1.090687 |
| C29 | H41 | 1.090287 |
| C29 | H43 | 1.086728 |
| C29 | H42 | 1.090277 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96304772 | Eh |
| Nuclear Repulsion | 3160.22374781 | Eh |
| Electronic Energy | -5125.18679553 | Eh |
| One Electron Energy | -8986.08457381 | Eh |
| Two Electron Energy | 3860.89777829 | Eh |
| Potential Energy | -3923.24199453 | Eh |
| Kinetic Energy | 1958.27894681 | Eh |
| Virial Ratio | 2.00341325 | |
| Dispersion correction | -0.023066922 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.07273 | -38.36561 | 1.70712 |
| y | -8.89355 | 7.02014 | -1.87341 |
| z | -1.54932 | 1.67940 | 0.13008 |
| μ [Debye] | 6.45078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96304772 | Eh |
| Final Single Point Energy | -1964.98611464 | |
| Nuclear Repulsion | 3160.22374781 | Eh |
| Dispersion correction | -0.023066922 | Eh |
Report data
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