GENERAL INFO
| Title: | metsulfuron-methyl_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426154 |
| 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 | 1.773605 |
| S1 | N8 | 1.661237 |
| S1 | O2 | 1.453632 |
| S1 | O3 | 1.448069 |
| O4 | C24 | 1.432522 |
| O4 | C19 | 1.316084 |
| O5 | C19 | 1.204767 |
| O6 | C20 | 1.213106 |
| O7 | C26 | 1.429796 |
| O7 | C23 | 1.311261 |
| N8 | C20 | 1.363369 |
| N8 | H28 | 1.029396 |
| N9 | C20 | 1.379350 |
| N9 | C21 | 1.368535 |
| N9 | H41 | 1.012734 |
| N10 | C22 | 1.328950 |
| N10 | C21 | 1.324143 |
| N11 | C21 | 1.323322 |
| N11 | C23 | 1.323232 |
| N12 | C22 | 1.327811 |
| N12 | C23 | 1.321929 |
| C13 | C14 | 1.396375 |
| C13 | C15 | 1.386838 |
| C14 | C19 | 1.493673 |
| C14 | C16 | 1.388000 |
| C15 | C17 | 1.386293 |
| C15 | H27 | 1.080133 |
| C16 | C18 | 1.387328 |
| C16 | H29 | 1.081721 |
| C17 | C18 | 1.384307 |
| C17 | H30 | 1.080915 |
| C18 | H31 | 1.081234 |
| C22 | C25 | 1.484654 |
| C24 | H36 | 1.089297 |
| C24 | H40 | 1.088855 |
| C24 | H35 | 1.085660 |
| C25 | H33 | 1.091933 |
| C25 | H32 | 1.088846 |
| C25 | H34 | 1.086163 |
| C26 | H39 | 1.088692 |
| C26 | H38 | 1.088543 |
| C26 | H37 | 1.085727 |
Solvation input
| CPCM Dielectric | -0.05890605Eh |
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 | -1666.03831516 | Eh |
| Nuclear Repulsion | 2715.49777368 | Eh |
| Electronic Energy | -4381.53608884 | Eh |
| One Electron Energy | -7680.30590117 | Eh |
| Two Electron Energy | 3298.76981233 | Eh |
| Potential Energy | -3326.13479339 | Eh |
| Kinetic Energy | 1660.09647823 | Eh |
| Virial Ratio | 2.00357921 | |
| Dispersion correction | -0.024130107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.22626 | 7.76760 | -1.45866 |
| y | -5.04941 | 5.40369 | 0.35429 |
| z | -7.88843 | 5.59903 | -2.28940 |
| μ [Debye] | 6.95848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03831516 | Eh |
| Final Single Point Energy | -1666.06244527 | |
| CPCM Dielectric | -0.05890605 | Eh |
| Nuclear Repulsion | 2715.49777368 | Eh |
| Dispersion correction | -0.024130107 | Eh |
Report data
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