GENERAL INFO
| Title: | metsulfuron-methyl_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426174 |
| 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 | 1.771830 |
| S1 | N8 | 1.663786 |
| S1 | O3 | 1.452699 |
| S1 | O2 | 1.446945 |
| O4 | C24 | 1.433378 |
| O4 | C19 | 1.314324 |
| O5 | C19 | 1.205833 |
| O6 | C20 | 1.212859 |
| O7 | C26 | 1.430672 |
| O7 | C23 | 1.310770 |
| N8 | C20 | 1.365341 |
| N8 | H28 | 1.030042 |
| N9 | C20 | 1.379445 |
| N9 | C21 | 1.369252 |
| N9 | H41 | 1.013096 |
| N10 | C22 | 1.331704 |
| N10 | C21 | 1.321163 |
| N11 | C21 | 1.325079 |
| N11 | C23 | 1.321498 |
| N12 | C22 | 1.325796 |
| N12 | C23 | 1.325073 |
| C13 | C14 | 1.395675 |
| C13 | C15 | 1.386047 |
| C14 | C19 | 1.494230 |
| C14 | C16 | 1.387571 |
| C15 | C17 | 1.386390 |
| C15 | H27 | 1.080265 |
| C16 | C18 | 1.388023 |
| C16 | H29 | 1.081954 |
| C17 | C18 | 1.384621 |
| C17 | H30 | 1.080922 |
| C18 | H31 | 1.081340 |
| C22 | C25 | 1.484937 |
| C24 | H40 | 1.089700 |
| C24 | H36 | 1.089424 |
| C24 | H35 | 1.085460 |
| C25 | H32 | 1.092174 |
| C25 | H33 | 1.088610 |
| C25 | H34 | 1.086348 |
| C26 | H38 | 1.089427 |
| C26 | H39 | 1.089107 |
| C26 | H37 | 1.085986 |
Solvation input
| CPCM Dielectric | -0.05251172Eh |
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 | -1666.03930719 | Eh |
| Nuclear Repulsion | 2692.30953112 | Eh |
| Electronic Energy | -4358.34883831 | Eh |
| One Electron Energy | -7635.71531101 | Eh |
| Two Electron Energy | 3277.36647270 | Eh |
| Potential Energy | -3326.11906028 | Eh |
| Kinetic Energy | 1660.07975310 | Eh |
| Virial Ratio | 2.00358992 | |
| Dispersion correction | -0.022642426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.38971 | 4.73551 | 0.34580 |
| y | -7.29246 | 6.62554 | -0.66692 |
| z | 9.66266 | -7.19228 | 2.47038 |
| μ [Debye] | 6.56313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03930719 | Eh |
| Final Single Point Energy | -1666.06194962 | |
| CPCM Dielectric | -0.05251172 | Eh |
| Nuclear Repulsion | 2692.30953112 | Eh |
| Dispersion correction | -0.022642426 | Eh |
Report data
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