GENERAL INFO
| Title: | metsulfuron-methyl_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429787 |
| 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 | 1.770432 |
| S1 | O3 | 1.446950 |
| S1 | O2 | 1.452035 |
| S1 | N8 | 1.664112 |
| O4 | C24 | 1.434519 |
| O4 | C19 | 1.313709 |
| O5 | C19 | 1.205910 |
| O6 | C20 | 1.212406 |
| O7 | C23 | 1.311052 |
| O7 | C26 | 1.428473 |
| N8 | C20 | 1.367244 |
| N8 | H28 | 1.033710 |
| N9 | C20 | 1.379085 |
| N9 | H41 | 1.012991 |
| N9 | C21 | 1.369760 |
| N10 | C22 | 1.335657 |
| N10 | C21 | 1.320640 |
| N11 | C21 | 1.325787 |
| N11 | C23 | 1.318188 |
| N12 | C22 | 1.317659 |
| N12 | C23 | 1.332518 |
| C13 | C15 | 1.385818 |
| C13 | C14 | 1.395590 |
| C14 | C16 | 1.386799 |
| C14 | C19 | 1.495949 |
| C15 | H27 | 1.080550 |
| C15 | C17 | 1.386662 |
| C16 | C18 | 1.388259 |
| C16 | H29 | 1.082212 |
| C17 | C18 | 1.384605 |
| C17 | H30 | 1.081029 |
| C18 | H31 | 1.081373 |
| C22 | C25 | 1.484113 |
| C24 | H40 | 1.090199 |
| C24 | H36 | 1.085542 |
| C24 | H35 | 1.089692 |
| C25 | H34 | 1.090386 |
| C25 | H33 | 1.091324 |
| C25 | H32 | 1.085883 |
| C26 | H38 | 1.089052 |
| C26 | H37 | 1.089092 |
| C26 | H39 | 1.086067 |
Solvation input
| CPCM Dielectric | -0.05381494Eh |
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 | -1666.03844505 | Eh |
| Nuclear Repulsion | 2676.45236329 | Eh |
| Electronic Energy | -4342.49080834 | Eh |
| One Electron Energy | -7604.51064576 | Eh |
| Two Electron Energy | 3262.01983741 | Eh |
| Potential Energy | -3326.12588840 | Eh |
| Kinetic Energy | 1660.08744335 | Eh |
| Virial Ratio | 2.00358475 | |
| Dispersion correction | -0.022043842 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.32157 | 5.66083 | -0.66074 |
| y | -8.70207 | 7.99477 | -0.70731 |
| z | -9.12208 | 6.18692 | -2.93516 |
| μ [Debye] | 7.85576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03844505 | Eh |
| Final Single Point Energy | -1666.0604889 | |
| CPCM Dielectric | -0.05381494 | Eh |
| Nuclear Repulsion | 2676.45236329 | Eh |
| Dispersion correction | -0.022043842 | Eh |
Report data
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