GENERAL INFO
| Title: | metsulfuron-methyl_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426179 |
| 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 | 1.772083 |
| S1 | N8 | 1.661183 |
| S1 | O2 | 1.453454 |
| S1 | O3 | 1.448184 |
| O4 | C24 | 1.434257 |
| O4 | C19 | 1.315115 |
| O5 | C19 | 1.206036 |
| O6 | C20 | 1.212699 |
| O7 | C26 | 1.429182 |
| O7 | C23 | 1.311256 |
| N8 | C20 | 1.365300 |
| N8 | H28 | 1.034185 |
| N9 | C20 | 1.379757 |
| N9 | C21 | 1.369466 |
| N9 | H41 | 1.013286 |
| N10 | C22 | 1.334769 |
| N10 | C21 | 1.320976 |
| N11 | C21 | 1.325535 |
| N11 | C23 | 1.318500 |
| N12 | C23 | 1.333039 |
| N12 | C22 | 1.318047 |
| C13 | C14 | 1.396969 |
| C13 | C15 | 1.385582 |
| C14 | C19 | 1.494213 |
| C14 | C16 | 1.387570 |
| C15 | C17 | 1.386882 |
| C15 | H27 | 1.080370 |
| C16 | C18 | 1.388295 |
| C16 | H29 | 1.082007 |
| C17 | C18 | 1.384462 |
| C17 | H30 | 1.081064 |
| C18 | H31 | 1.081402 |
| C22 | C25 | 1.484526 |
| C24 | H40 | 1.089481 |
| C24 | H36 | 1.089435 |
| C24 | H35 | 1.085500 |
| C25 | H33 | 1.091276 |
| C25 | H34 | 1.090469 |
| C25 | H32 | 1.085753 |
| C26 | H39 | 1.089184 |
| C26 | H38 | 1.089035 |
| C26 | H37 | 1.086005 |
Solvation input
| CPCM Dielectric | -0.05397036Eh |
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 | -1666.03850758 | Eh |
| Nuclear Repulsion | 2667.96931250 | Eh |
| Electronic Energy | -4334.00782008 | Eh |
| One Electron Energy | -7587.72002181 | Eh |
| Two Electron Energy | 3253.71220173 | Eh |
| Potential Energy | -3326.12175594 | Eh |
| Kinetic Energy | 1660.08324837 | Eh |
| Virial Ratio | 2.00358733 | |
| Dispersion correction | -0.021598703 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.41906 | 5.07392 | -0.34515 |
| y | -10.49255 | 9.16933 | -1.32322 |
| z | -7.47647 | 4.68314 | -2.79333 |
| μ [Debye] | 7.90524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03850758 | Eh |
| Final Single Point Energy | -1666.06010628 | |
| CPCM Dielectric | -0.05397036 | Eh |
| Nuclear Repulsion | 2667.9693125 | Eh |
| Dispersion correction | -0.021598703 | Eh |
Report data
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