GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429043 |
| 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 | 1.660907 |
| S1 | O7 | 1.445951 |
| S1 | C16 | 1.787414 |
| S1 | O6 | 1.452104 |
| F2 | C23 | 1.338073 |
| F3 | C23 | 1.336920 |
| F4 | C23 | 1.336646 |
| O5 | C17 | 1.341792 |
| O5 | C19 | 1.410020 |
| O8 | C21 | 1.215477 |
| O9 | C25 | 1.322259 |
| O9 | C28 | 1.427332 |
| O10 | C26 | 1.322874 |
| O10 | C29 | 1.425985 |
| N11 | H30 | 1.031444 |
| N11 | C21 | 1.367998 |
| N12 | C22 | 1.322663 |
| N12 | C16 | 1.313416 |
| N13 | C24 | 1.379602 |
| N13 | C21 | 1.371766 |
| N13 | H36 | 1.012164 |
| N14 | C24 | 1.320621 |
| N14 | C25 | 1.328785 |
| N15 | C24 | 1.319901 |
| N15 | C26 | 1.325626 |
| C16 | C17 | 1.395893 |
| C17 | C18 | 1.391189 |
| C18 | H31 | 1.080538 |
| C18 | C20 | 1.382302 |
| C19 | H32 | 1.091300 |
| C19 | H33 | 1.090562 |
| C19 | C23 | 1.515857 |
| C20 | C22 | 1.386330 |
| C20 | H34 | 1.080749 |
| C22 | H35 | 1.081738 |
| C25 | C27 | 1.384408 |
| C26 | C27 | 1.389951 |
| C27 | H37 | 1.080172 |
| C28 | H39 | 1.086445 |
| C28 | H38 | 1.090737 |
| C28 | H40 | 1.089890 |
| C29 | H43 | 1.089651 |
| C29 | H41 | 1.089488 |
| C29 | H42 | 1.086479 |
Solvation input
| CPCM Dielectric | -0.06959741Eh |
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 | -1964.99388441 | Eh |
| Nuclear Repulsion | 3370.94873575 | Eh |
| Electronic Energy | -5335.94262015 | Eh |
| One Electron Energy | -9407.50095805 | Eh |
| Two Electron Energy | 4071.55833789 | Eh |
| Potential Energy | -3923.17803966 | Eh |
| Kinetic Energy | 1958.18415525 | Eh |
| Virial Ratio | 2.00347757 | |
| Dispersion correction | -0.025997640 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.77641 | -9.90371 | -1.12730 |
| y | -1.50684 | -2.19511 | -3.70195 |
| z | -2.04569 | -0.83156 | -2.87725 |
| μ [Debye] | 12.25711 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99388441 | Eh |
| Final Single Point Energy | -1965.01988205 | |
| CPCM Dielectric | -0.06959741 | Eh |
| Nuclear Repulsion | 3370.94873575 | Eh |
| Dispersion correction | -0.025997640 | Eh |
Report data
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