GENERAL INFO
| Title: | metsulfuron-methyl_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426161 |
| 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 | 1.770382 |
| S1 | N8 | 1.663622 |
| S1 | O2 | 1.451782 |
| S1 | O3 | 1.446725 |
| O4 | C24 | 1.434297 |
| O4 | C19 | 1.314176 |
| O5 | C19 | 1.205826 |
| O6 | C20 | 1.212831 |
| O7 | C26 | 1.429127 |
| O7 | C23 | 1.311585 |
| N8 | C20 | 1.367571 |
| N8 | H28 | 1.033443 |
| N9 | C20 | 1.378598 |
| N9 | C21 | 1.370559 |
| N9 | H41 | 1.013028 |
| N10 | C22 | 1.329745 |
| N10 | C21 | 1.326127 |
| N11 | C23 | 1.323675 |
| N11 | C21 | 1.320239 |
| N12 | C23 | 1.326734 |
| N12 | C22 | 1.323082 |
| C13 | C14 | 1.395641 |
| C13 | C15 | 1.385959 |
| C14 | C19 | 1.495991 |
| C14 | C16 | 1.387136 |
| C15 | C17 | 1.386732 |
| C15 | H27 | 1.080371 |
| C16 | C18 | 1.388226 |
| C16 | H29 | 1.082070 |
| C17 | C18 | 1.384457 |
| C17 | H30 | 1.081005 |
| C18 | H31 | 1.081369 |
| C22 | C25 | 1.484197 |
| C24 | H35 | 1.089427 |
| C24 | H36 | 1.089198 |
| C24 | H40 | 1.085295 |
| C25 | H33 | 1.091540 |
| C25 | H34 | 1.089994 |
| C25 | H32 | 1.085915 |
| C26 | H39 | 1.088934 |
| C26 | H37 | 1.088858 |
| C26 | H38 | 1.085996 |
Solvation input
| CPCM Dielectric | -0.05319552Eh |
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 | -1666.03860122 | Eh |
| Nuclear Repulsion | 2666.98098265 | Eh |
| Electronic Energy | -4333.01958387 | Eh |
| One Electron Energy | -7585.75121909 | Eh |
| Two Electron Energy | 3252.73163522 | Eh |
| Potential Energy | -3326.12458435 | Eh |
| Kinetic Energy | 1660.08598312 | Eh |
| Virial Ratio | 2.00358573 | |
| Dispersion correction | -0.021831889 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.05383 | 6.93458 | -1.11925 |
| y | -15.35325 | 12.94016 | -2.41310 |
| z | -7.63707 | 5.05289 | -2.58418 |
| μ [Debye] | 9.42652 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03860122 | Eh |
| Final Single Point Energy | -1666.06043311 | |
| CPCM Dielectric | -0.05319552 | Eh |
| Nuclear Repulsion | 2666.98098265 | Eh |
| Dispersion correction | -0.021831889 | Eh |
Report data
This HTML file
