GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF103_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429091 |
| 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 | O6 | 1.444449 |
| S1 | C16 | 1.798916 |
| S1 | O7 | 1.440583 |
| S1 | N11 | 1.671472 |
| F2 | C23 | 1.340194 |
| F3 | C23 | 1.333908 |
| F4 | C23 | 1.337146 |
| O5 | C19 | 1.415796 |
| O5 | C17 | 1.347537 |
| O8 | C21 | 1.207856 |
| O9 | C28 | 1.422156 |
| O9 | C25 | 1.318642 |
| O10 | C29 | 1.419012 |
| O10 | C26 | 1.320522 |
| N11 | C21 | 1.364908 |
| N11 | H30 | 1.024184 |
| N12 | C16 | 1.317355 |
| N12 | C22 | 1.317668 |
| N13 | C21 | 1.385229 |
| N13 | C24 | 1.375842 |
| N13 | H36 | 1.008933 |
| N14 | C25 | 1.329216 |
| N14 | C24 | 1.322491 |
| N15 | C24 | 1.321098 |
| N15 | C26 | 1.324778 |
| C16 | C17 | 1.393674 |
| C17 | C18 | 1.393345 |
| C18 | H31 | 1.081450 |
| C18 | C20 | 1.379816 |
| C19 | H33 | 1.089755 |
| C19 | H32 | 1.091218 |
| C19 | C23 | 1.513880 |
| C20 | C22 | 1.388822 |
| C20 | H34 | 1.081137 |
| C22 | H35 | 1.083004 |
| C25 | C27 | 1.385670 |
| C26 | C27 | 1.390568 |
| C27 | H37 | 1.078996 |
| C28 | H39 | 1.090768 |
| C28 | H38 | 1.086256 |
| C28 | H40 | 1.090690 |
| C29 | H43 | 1.086609 |
| C29 | H42 | 1.090168 |
| C29 | H41 | 1.090292 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96513766 | Eh |
| Nuclear Repulsion | 3182.02495453 | Eh |
| Electronic Energy | -5146.99009219 | Eh |
| One Electron Energy | -9029.79049420 | Eh |
| Two Electron Energy | 3882.80040201 | Eh |
| Potential Energy | -3923.22847294 | Eh |
| Kinetic Energy | 1958.26333528 | Eh |
| Virial Ratio | 2.00342232 | |
| Dispersion correction | -0.023351185 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.26172 | -33.56611 | 1.69561 |
| y | 6.41212 | -6.67848 | -0.26637 |
| z | -8.38061 | 6.65818 | -1.72243 |
| μ [Debye] | 6.18071 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96513766 | Eh |
| Final Single Point Energy | -1964.98848885 | |
| Nuclear Repulsion | 3182.02495453 | Eh |
| Dispersion correction | -0.023351185 | Eh |
Report data
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