GENERAL INFO
| Title: | metsulfuron-methyl_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426164 |
| 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 | 1.769715 |
| S1 | N8 | 1.665140 |
| S1 | O2 | 1.451930 |
| S1 | O3 | 1.446643 |
| O4 | C24 | 1.434023 |
| O4 | C19 | 1.313865 |
| O5 | C19 | 1.205789 |
| O6 | C20 | 1.212592 |
| O7 | C26 | 1.427981 |
| O7 | C23 | 1.311127 |
| N8 | C20 | 1.367668 |
| N8 | H28 | 1.033595 |
| N9 | C20 | 1.380126 |
| N9 | C21 | 1.369681 |
| N9 | H41 | 1.013232 |
| N10 | C22 | 1.335569 |
| N10 | C21 | 1.321006 |
| N11 | C21 | 1.326344 |
| N11 | C23 | 1.318371 |
| N12 | C23 | 1.332480 |
| N12 | C22 | 1.317500 |
| C13 | C14 | 1.395478 |
| C13 | C15 | 1.385936 |
| C14 | C19 | 1.496491 |
| C14 | C16 | 1.386729 |
| C15 | C17 | 1.386586 |
| C15 | H27 | 1.080490 |
| C16 | C18 | 1.388078 |
| C16 | H29 | 1.082207 |
| C17 | C18 | 1.384632 |
| C17 | H30 | 1.080980 |
| C18 | H31 | 1.081365 |
| C22 | C25 | 1.484068 |
| C24 | H35 | 1.089402 |
| C24 | H36 | 1.088981 |
| C24 | H40 | 1.085313 |
| C25 | H32 | 1.091538 |
| C25 | H33 | 1.089902 |
| C25 | H34 | 1.085933 |
| C26 | H37 | 1.089159 |
| C26 | H39 | 1.088987 |
| C26 | H38 | 1.086075 |
Solvation input
| CPCM Dielectric | -0.05392474Eh |
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 | -1666.03881960 | Eh |
| Nuclear Repulsion | 2667.77874999 | Eh |
| Electronic Energy | -4333.81756959 | Eh |
| One Electron Energy | -7587.16514526 | Eh |
| Two Electron Energy | 3253.34757567 | Eh |
| Potential Energy | -3326.11798847 | Eh |
| Kinetic Energy | 1660.07916887 | Eh |
| Virial Ratio | 2.00358998 | |
| Dispersion correction | -0.021834683 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.25591 | 5.60824 | -0.64767 |
| y | -8.26110 | 7.71347 | -0.54763 |
| z | -9.15031 | 6.26234 | -2.88798 |
| μ [Debye] | 7.65068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.0388196 | Eh |
| Final Single Point Energy | -1666.06065428 | |
| CPCM Dielectric | -0.05392474 | Eh |
| Nuclear Repulsion | 2667.77874999 | Eh |
| Dispersion correction | -0.021834683 | Eh |
Report data
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