GENERAL INFO
| Title: | metsulfuron-methyl_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429783 |
| 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 | 1.772112 |
| S1 | O2 | 1.447115 |
| S1 | O3 | 1.450947 |
| S1 | N8 | 1.664158 |
| O4 | C19 | 1.315119 |
| O4 | C24 | 1.433385 |
| O5 | C19 | 1.205998 |
| O6 | C20 | 1.212685 |
| O7 | C23 | 1.311463 |
| O7 | C26 | 1.428412 |
| N8 | H28 | 1.032467 |
| N8 | C20 | 1.366742 |
| N9 | C21 | 1.368489 |
| N9 | C20 | 1.379218 |
| N9 | H41 | 1.012936 |
| N10 | C21 | 1.321190 |
| N10 | C22 | 1.335325 |
| N11 | C21 | 1.325734 |
| N11 | C23 | 1.317914 |
| N12 | C23 | 1.332380 |
| N12 | C22 | 1.318191 |
| C13 | C15 | 1.385887 |
| C13 | C14 | 1.396854 |
| C14 | C19 | 1.494843 |
| C14 | C16 | 1.387667 |
| C15 | C17 | 1.386851 |
| C15 | H27 | 1.080186 |
| C16 | C18 | 1.388020 |
| C16 | H29 | 1.081788 |
| C17 | C18 | 1.383965 |
| C17 | H30 | 1.081033 |
| C18 | H31 | 1.081359 |
| C22 | C25 | 1.484261 |
| C24 | H40 | 1.085370 |
| C24 | H36 | 1.089291 |
| C24 | H35 | 1.089198 |
| C25 | H33 | 1.089494 |
| C25 | H32 | 1.086014 |
| C25 | H34 | 1.091864 |
| C26 | H38 | 1.085957 |
| C26 | H39 | 1.089053 |
| C26 | H37 | 1.089149 |
Solvation input
| CPCM Dielectric | -0.05438627Eh |
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 | -1666.03993018 | Eh |
| Nuclear Repulsion | 2649.07634173 | Eh |
| Electronic Energy | -4315.11627191 | Eh |
| One Electron Energy | -7549.88714918 | Eh |
| Two Electron Energy | 3234.77087726 | Eh |
| Potential Energy | -3326.12395527 | Eh |
| Kinetic Energy | 1660.08402509 | Eh |
| Virial Ratio | 2.00358771 | |
| Dispersion correction | -0.021149617 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.78450 | 4.86416 | 0.07966 |
| y | -12.41810 | 9.53470 | -2.88340 |
| z | -2.44605 | 3.24037 | 0.79432 |
| μ [Debye] | 7.60473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03993018 | Eh |
| Final Single Point Energy | -1666.0610798 | |
| CPCM Dielectric | -0.05438627 | Eh |
| Nuclear Repulsion | 2649.07634173 | Eh |
| Dispersion correction | -0.021149617 | Eh |
Report data
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