GENERAL INFO
| Title: | metsulfuron-methyl_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426183 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H15N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C13 | 1.772334 |
| S1 | N8 | 1.665277 |
| S1 | O2 | 1.453298 |
| S1 | O3 | 1.447035 |
| O4 | C24 | 1.433830 |
| O4 | C19 | 1.314198 |
| O5 | C19 | 1.206070 |
| O6 | C20 | 1.212861 |
| O7 | C26 | 1.430119 |
| O7 | C23 | 1.310943 |
| N8 | C20 | 1.367013 |
| N8 | H28 | 1.030005 |
| N9 | C20 | 1.378810 |
| N9 | C21 | 1.369913 |
| N9 | H41 | 1.013055 |
| N10 | C22 | 1.330407 |
| N10 | C21 | 1.323101 |
| N11 | C21 | 1.323145 |
| N11 | C23 | 1.322521 |
| N12 | C22 | 1.327158 |
| N12 | C23 | 1.323050 |
| C13 | C14 | 1.395693 |
| C13 | C15 | 1.385805 |
| C14 | C19 | 1.494647 |
| C14 | C16 | 1.387425 |
| C15 | C17 | 1.386367 |
| C15 | H27 | 1.080186 |
| C16 | C18 | 1.387768 |
| C16 | H29 | 1.082046 |
| C17 | C18 | 1.384269 |
| C17 | H30 | 1.081012 |
| C18 | H31 | 1.081286 |
| C22 | C25 | 1.484873 |
| C24 | H36 | 1.089565 |
| C24 | H40 | 1.088959 |
| C24 | H35 | 1.085235 |
| C25 | H33 | 1.092704 |
| C25 | H32 | 1.087757 |
| C25 | H34 | 1.086684 |
| C26 | H38 | 1.089687 |
| C26 | H39 | 1.089239 |
| C26 | H37 | 1.086034 |
Solvation input
| CPCM Dielectric | -0.05226871Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1666.03786550 | Eh |
| Nuclear Repulsion | 2721.60633241 | Eh |
| Electronic Energy | -4387.64419791 | Eh |
| One Electron Energy | -7694.27880617 | Eh |
| Two Electron Energy | 3306.63460826 | Eh |
| Potential Energy | -3326.12634629 | Eh |
| Kinetic Energy | 1660.08848079 | Eh |
| Virial Ratio | 2.00358378 | |
| Dispersion correction | -0.023518706 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.56521 | 5.55706 | -0.00815 |
| y | -8.85919 | 7.75806 | -1.10113 |
| z | -9.29665 | 6.74059 | -2.55607 |
| μ [Debye] | 7.07426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.0378655 | Eh |
| Final Single Point Energy | -1666.06138421 | |
| CPCM Dielectric | -0.05226871 | Eh |
| Nuclear Repulsion | 2721.60633241 | Eh |
| Dispersion correction | -0.023518706 | Eh |
Report data
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