GENERAL INFO
| Title: | metsulfuron-methyl_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426156 |
| 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 | 1.773804 |
| S1 | N8 | 1.661224 |
| S1 | O2 | 1.453796 |
| S1 | O3 | 1.448280 |
| O4 | C24 | 1.432886 |
| O4 | C19 | 1.315898 |
| O5 | C19 | 1.204949 |
| O6 | C20 | 1.213305 |
| O7 | C26 | 1.430164 |
| O7 | C23 | 1.311088 |
| N8 | C20 | 1.363689 |
| N8 | H28 | 1.029291 |
| N9 | C20 | 1.379388 |
| N9 | C21 | 1.368943 |
| N9 | H41 | 1.012833 |
| N10 | C22 | 1.330556 |
| N10 | C21 | 1.322892 |
| N11 | C21 | 1.324454 |
| N11 | C23 | 1.322382 |
| N12 | C22 | 1.326802 |
| N12 | C23 | 1.323427 |
| C13 | C14 | 1.396574 |
| C13 | C15 | 1.386940 |
| C14 | C19 | 1.493686 |
| C14 | C16 | 1.388076 |
| C15 | C17 | 1.386399 |
| C15 | H27 | 1.080161 |
| C16 | C18 | 1.387472 |
| C16 | H29 | 1.081780 |
| C17 | C18 | 1.384347 |
| C17 | H30 | 1.080998 |
| C18 | H31 | 1.081281 |
| C22 | C25 | 1.484688 |
| C24 | H40 | 1.089697 |
| C24 | H35 | 1.089166 |
| C24 | H36 | 1.085710 |
| C25 | H32 | 1.092710 |
| C25 | H33 | 1.087271 |
| C25 | H34 | 1.087101 |
| C26 | H39 | 1.089219 |
| C26 | H38 | 1.089071 |
| C26 | H37 | 1.085930 |
Solvation input
| CPCM Dielectric | -0.05889262Eh |
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 | -1666.03828327 | Eh |
| Nuclear Repulsion | 2715.72895159 | Eh |
| Electronic Energy | -4381.76723485 | Eh |
| One Electron Energy | -7680.76780488 | Eh |
| Two Electron Energy | 3299.00057003 | Eh |
| Potential Energy | -3326.12174075 | Eh |
| Kinetic Energy | 1660.08345748 | Eh |
| Virial Ratio | 2.00358706 | |
| Dispersion correction | -0.024156358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.16550 | 7.72327 | -1.44223 |
| y | -4.99881 | 5.36373 | 0.36492 |
| z | -7.89276 | 5.60280 | -2.28996 |
| μ [Debye] | 6.94108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03828327 | Eh |
| Final Single Point Energy | -1666.06243962 | |
| CPCM Dielectric | -0.05889262 | Eh |
| Nuclear Repulsion | 2715.72895159 | Eh |
| Dispersion correction | -0.024156358 | Eh |
Report data
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