GENERAL INFO
| Title: | metsulfuron-methyl_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429797 |
| 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 | 1.773202 |
| S1 | O3 | 1.446893 |
| S1 | O2 | 1.453509 |
| S1 | N8 | 1.665977 |
| O4 | C19 | 1.314348 |
| O4 | C24 | 1.433321 |
| O5 | C19 | 1.206013 |
| O6 | C20 | 1.212952 |
| O7 | C23 | 1.310666 |
| O7 | C26 | 1.429747 |
| N8 | C20 | 1.367085 |
| N8 | H28 | 1.030064 |
| N9 | H41 | 1.013085 |
| N9 | C20 | 1.378844 |
| N9 | C21 | 1.370631 |
| N10 | C22 | 1.332477 |
| N10 | C21 | 1.321073 |
| N11 | C23 | 1.320920 |
| N11 | C21 | 1.324510 |
| N12 | C22 | 1.325267 |
| N12 | C23 | 1.325159 |
| C13 | C15 | 1.385813 |
| C13 | C14 | 1.395682 |
| C14 | C19 | 1.494645 |
| C14 | C16 | 1.387564 |
| C15 | H27 | 1.080254 |
| C15 | C17 | 1.386374 |
| C16 | H29 | 1.082097 |
| C16 | C18 | 1.387668 |
| C17 | C18 | 1.384416 |
| C17 | H30 | 1.081039 |
| C18 | H31 | 1.081325 |
| C22 | C25 | 1.485109 |
| C24 | H36 | 1.085387 |
| C24 | H35 | 1.089385 |
| C24 | H40 | 1.089854 |
| C25 | H32 | 1.088994 |
| C25 | H33 | 1.091846 |
| C25 | H34 | 1.086293 |
| C26 | H38 | 1.089805 |
| C26 | H39 | 1.089243 |
| C26 | H37 | 1.085982 |
Solvation input
| CPCM Dielectric | -0.05213529Eh |
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 | -1666.03762889 | Eh |
| Nuclear Repulsion | 2725.41599348 | Eh |
| Electronic Energy | -4391.45362237 | Eh |
| One Electron Energy | -7701.90895702 | Eh |
| Two Electron Energy | 3310.45533465 | Eh |
| Potential Energy | -3326.12247230 | Eh |
| Kinetic Energy | 1660.08484341 | Eh |
| Virial Ratio | 2.00358583 | |
| Dispersion correction | -0.023620722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.70425 | 5.63358 | -0.07067 |
| y | -8.69109 | 7.64628 | -1.04481 |
| z | -9.21049 | 6.70180 | -2.50869 |
| μ [Debye] | 6.90984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03762889 | Eh |
| Final Single Point Energy | -1666.06124961 | |
| CPCM Dielectric | -0.05213529 | Eh |
| Nuclear Repulsion | 2725.41599348 | Eh |
| Dispersion correction | -0.023620722 | Eh |
Report data
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