GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429039 |
| 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 | 1.660446 |
| S1 | O6 | 1.452679 |
| S1 | O7 | 1.446330 |
| S1 | C16 | 1.788193 |
| F2 | C23 | 1.334874 |
| F3 | C23 | 1.337426 |
| F4 | C23 | 1.338169 |
| O5 | C17 | 1.342229 |
| O5 | C19 | 1.409829 |
| O8 | C21 | 1.215650 |
| O9 | C25 | 1.322675 |
| O9 | C28 | 1.425745 |
| O10 | C29 | 1.427670 |
| O10 | C26 | 1.322225 |
| N11 | C21 | 1.368201 |
| N11 | H30 | 1.030993 |
| N12 | C16 | 1.313799 |
| N12 | C22 | 1.322295 |
| N13 | H36 | 1.012144 |
| N13 | C21 | 1.372802 |
| N13 | C24 | 1.379700 |
| N14 | C25 | 1.326247 |
| N14 | C24 | 1.320141 |
| N15 | C24 | 1.319888 |
| N15 | C26 | 1.327798 |
| C16 | C17 | 1.395342 |
| C17 | C18 | 1.391712 |
| C18 | H31 | 1.080675 |
| C18 | C20 | 1.381996 |
| C19 | H32 | 1.091262 |
| C19 | H33 | 1.090069 |
| C19 | C23 | 1.515487 |
| C20 | C22 | 1.386633 |
| C20 | H34 | 1.080775 |
| C22 | H35 | 1.081678 |
| C25 | C27 | 1.390140 |
| C26 | C27 | 1.383744 |
| C27 | H37 | 1.080018 |
| C28 | H38 | 1.089467 |
| C28 | H40 | 1.089487 |
| C28 | H39 | 1.086435 |
| C29 | H43 | 1.089775 |
| C29 | H41 | 1.086228 |
| C29 | H42 | 1.090629 |
Solvation input
| CPCM Dielectric | -0.06860362Eh |
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 | -1964.99329380 | Eh |
| Nuclear Repulsion | 3383.00714993 | Eh |
| Electronic Energy | -5348.00044373 | Eh |
| One Electron Energy | -9431.73295838 | Eh |
| Two Electron Energy | 4083.73251465 | Eh |
| Potential Energy | -3923.18676059 | Eh |
| Kinetic Energy | 1958.19346679 | Eh |
| Virial Ratio | 2.00347250 | |
| Dispersion correction | -0.026191444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.82895 | -9.50366 | -0.67471 |
| y | -2.26272 | -2.53772 | -4.80044 |
| z | -2.64551 | 2.48653 | -0.15898 |
| μ [Debye] | 12.32830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.9932938 | Eh |
| Final Single Point Energy | -1965.01948525 | |
| CPCM Dielectric | -0.06860362 | Eh |
| Nuclear Repulsion | 3383.00714993 | Eh |
| Dispersion correction | -0.026191444 | Eh |
Report data
This HTML file
