GENERAL INFO
| Title: | metsulfuron-methyl_CONF30_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426173 |
| 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 | 1.772045 |
| S1 | N8 | 1.664145 |
| S1 | O3 | 1.451638 |
| S1 | O2 | 1.447039 |
| O4 | C24 | 1.434782 |
| O4 | C19 | 1.314637 |
| O5 | C19 | 1.206151 |
| O6 | C20 | 1.212662 |
| O7 | C26 | 1.428614 |
| O7 | C23 | 1.311295 |
| N8 | C20 | 1.367197 |
| N8 | H28 | 1.032113 |
| N9 | C20 | 1.379005 |
| N9 | C21 | 1.369550 |
| N9 | H41 | 1.013121 |
| N10 | C22 | 1.335232 |
| N10 | C21 | 1.320209 |
| N11 | C21 | 1.325741 |
| N11 | C23 | 1.318193 |
| N12 | C23 | 1.332719 |
| N12 | C22 | 1.318014 |
| C13 | C14 | 1.397167 |
| C13 | C15 | 1.385293 |
| C14 | C19 | 1.493795 |
| C14 | C16 | 1.387382 |
| C15 | C17 | 1.387074 |
| C15 | H27 | 1.080060 |
| C16 | C18 | 1.388315 |
| C16 | H29 | 1.081685 |
| C17 | C18 | 1.383671 |
| C17 | H30 | 1.080972 |
| C18 | H31 | 1.081250 |
| C22 | C25 | 1.484124 |
| C24 | H35 | 1.089331 |
| C24 | H40 | 1.089175 |
| C24 | H36 | 1.085726 |
| C25 | H34 | 1.091126 |
| C25 | H33 | 1.090394 |
| C25 | H32 | 1.085927 |
| C26 | H38 | 1.089134 |
| C26 | H37 | 1.088984 |
| C26 | H39 | 1.086019 |
Solvation input
| CPCM Dielectric | -0.05398440Eh |
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 | -1666.03870635 | Eh |
| Nuclear Repulsion | 2672.77858814 | Eh |
| Electronic Energy | -4338.81729449 | Eh |
| One Electron Energy | -7597.24633526 | Eh |
| Two Electron Energy | 3258.42904077 | Eh |
| Potential Energy | -3326.13207376 | Eh |
| Kinetic Energy | 1660.09336740 | Eh |
| Virial Ratio | 2.00358133 | |
| Dispersion correction | -0.021803421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.96817 | 5.01795 | 0.04978 |
| y | -13.38843 | 10.22730 | -3.16113 |
| z | -2.47152 | 3.17128 | 0.69976 |
| μ [Debye] | 8.23044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03870635 | Eh |
| Final Single Point Energy | -1666.06050977 | |
| CPCM Dielectric | -0.0539844 | Eh |
| Nuclear Repulsion | 2672.77858814 | Eh |
| Dispersion correction | -0.021803421 | Eh |
Report data
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