GENERAL INFO
| Title: | metsulfuron-methyl_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426158 |
| 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 | 1.774021 |
| S1 | N8 | 1.661272 |
| S1 | O2 | 1.453735 |
| S1 | O3 | 1.448052 |
| O4 | C24 | 1.432587 |
| O4 | C19 | 1.316070 |
| O5 | C19 | 1.204822 |
| O6 | C20 | 1.213083 |
| O7 | C26 | 1.429833 |
| O7 | C23 | 1.310790 |
| N8 | C20 | 1.363640 |
| N8 | H28 | 1.029425 |
| N9 | C20 | 1.379013 |
| N9 | C21 | 1.369148 |
| N9 | H41 | 1.012930 |
| N10 | C22 | 1.331304 |
| N10 | C21 | 1.321894 |
| N11 | C21 | 1.325220 |
| N11 | C23 | 1.321527 |
| N12 | C22 | 1.325852 |
| N12 | C23 | 1.324424 |
| C13 | C14 | 1.396259 |
| C13 | C15 | 1.386813 |
| C14 | C19 | 1.493586 |
| C14 | C16 | 1.388129 |
| C15 | C17 | 1.386307 |
| C15 | H27 | 1.080174 |
| C16 | C18 | 1.387366 |
| C16 | H29 | 1.081804 |
| C17 | C18 | 1.384356 |
| C17 | H30 | 1.081008 |
| C18 | H31 | 1.081247 |
| C22 | C25 | 1.484806 |
| C24 | H35 | 1.089273 |
| C24 | H36 | 1.088861 |
| C24 | H40 | 1.085479 |
| C25 | H32 | 1.092388 |
| C25 | H34 | 1.088275 |
| C25 | H33 | 1.086374 |
| C26 | H39 | 1.088856 |
| C26 | H37 | 1.088811 |
| C26 | H38 | 1.085706 |
Solvation input
| CPCM Dielectric | -0.05892401Eh |
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 | -1666.03825627 | Eh |
| Nuclear Repulsion | 2718.11039647 | Eh |
| Electronic Energy | -4384.14865274 | Eh |
| One Electron Energy | -7685.52111930 | Eh |
| Two Electron Energy | 3301.37246656 | Eh |
| Potential Energy | -3326.13079296 | Eh |
| Kinetic Energy | 1660.09253669 | Eh |
| Virial Ratio | 2.00358156 | |
| Dispersion correction | -0.024257815 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.26257 | 7.79285 | -1.46972 |
| y | -4.86413 | 5.26261 | 0.39848 |
| z | -7.74922 | 5.51128 | -2.23794 |
| μ [Debye] | 6.88036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03825627 | Eh |
| Final Single Point Energy | -1666.06251408 | |
| CPCM Dielectric | -0.05892401 | Eh |
| Nuclear Repulsion | 2718.11039647 | Eh |
| Dispersion correction | -0.024257815 | Eh |
Report data
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