GENERAL INFO
| Title: | metsulfuron-methyl_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426167 |
| 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 | 1.772440 |
| S1 | N8 | 1.664204 |
| S1 | O3 | 1.451031 |
| S1 | O2 | 1.447190 |
| O4 | C24 | 1.433492 |
| O4 | C19 | 1.315145 |
| O5 | C19 | 1.205980 |
| O6 | C20 | 1.212626 |
| O7 | C26 | 1.428466 |
| O7 | C23 | 1.311417 |
| N8 | C20 | 1.366897 |
| N8 | H28 | 1.032736 |
| N9 | C20 | 1.379485 |
| N9 | C21 | 1.368570 |
| N9 | H41 | 1.012997 |
| N10 | C22 | 1.335239 |
| N10 | C21 | 1.321101 |
| N11 | C21 | 1.325760 |
| N11 | C23 | 1.318019 |
| N12 | C23 | 1.332584 |
| N12 | C22 | 1.318080 |
| C13 | C14 | 1.397007 |
| C13 | C15 | 1.385771 |
| C14 | C19 | 1.494901 |
| C14 | C16 | 1.387767 |
| C15 | C17 | 1.386901 |
| C15 | H27 | 1.080141 |
| C16 | C18 | 1.388061 |
| C16 | H29 | 1.081772 |
| C17 | C18 | 1.383849 |
| C17 | H30 | 1.081033 |
| C18 | H31 | 1.081353 |
| C22 | C25 | 1.484270 |
| C24 | H36 | 1.089289 |
| C24 | H35 | 1.089200 |
| C24 | H40 | 1.085374 |
| C25 | H33 | 1.091778 |
| C25 | H32 | 1.089560 |
| C25 | H34 | 1.085986 |
| C26 | H37 | 1.089099 |
| C26 | H39 | 1.089050 |
| C26 | H38 | 1.085981 |
Solvation input
| CPCM Dielectric | -0.05432304Eh |
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 | -1666.03983311 | Eh |
| Nuclear Repulsion | 2651.57171972 | Eh |
| Electronic Energy | -4317.61155284 | Eh |
| One Electron Energy | -7554.86932113 | Eh |
| Two Electron Energy | 3237.25776830 | Eh |
| Potential Energy | -3326.12179415 | Eh |
| Kinetic Energy | 1660.08196104 | Eh |
| Virial Ratio | 2.00358890 | |
| Dispersion correction | -0.021220528 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.73508 | 4.84160 | 0.10652 |
| y | -12.57045 | 9.62522 | -2.94523 |
| z | -2.62594 | 3.36005 | 0.73411 |
| μ [Debye] | 7.71998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03983311 | Eh |
| Final Single Point Energy | -1666.06105364 | |
| CPCM Dielectric | -0.05432304 | Eh |
| Nuclear Repulsion | 2651.57171972 | Eh |
| Dispersion correction | -0.021220528 | Eh |
Report data
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