GENERAL INFO
| Title: | metsulfuron-methyl_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426181 |
| 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 | 1.772619 |
| S1 | N8 | 1.666036 |
| S1 | O2 | 1.453279 |
| S1 | O3 | 1.446775 |
| O4 | C24 | 1.433987 |
| O4 | C19 | 1.314260 |
| O5 | C19 | 1.206009 |
| O6 | C20 | 1.212705 |
| O7 | C26 | 1.430068 |
| O7 | C23 | 1.310767 |
| N8 | C20 | 1.367756 |
| N8 | H28 | 1.029990 |
| N9 | C20 | 1.378666 |
| N9 | C21 | 1.370951 |
| N9 | H41 | 1.013125 |
| N10 | C22 | 1.332430 |
| N10 | C21 | 1.320863 |
| N11 | C21 | 1.324406 |
| N11 | C23 | 1.320937 |
| N12 | C22 | 1.325349 |
| N12 | C23 | 1.325212 |
| C13 | C14 | 1.395795 |
| C13 | C15 | 1.385848 |
| C14 | C19 | 1.495268 |
| C14 | C16 | 1.387404 |
| C15 | C17 | 1.386362 |
| C15 | H27 | 1.080257 |
| C16 | C18 | 1.387767 |
| C16 | H29 | 1.082097 |
| C17 | C18 | 1.384420 |
| C17 | H30 | 1.081037 |
| C18 | H31 | 1.081316 |
| C22 | C25 | 1.485067 |
| C24 | H36 | 1.089480 |
| C24 | H40 | 1.088768 |
| C24 | H35 | 1.085103 |
| C25 | H32 | 1.092110 |
| C25 | H33 | 1.088792 |
| C25 | H34 | 1.086217 |
| C26 | H37 | 1.089851 |
| C26 | H38 | 1.089196 |
| C26 | H39 | 1.085968 |
Solvation input
| CPCM Dielectric | -0.05204064Eh |
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 | -1666.03737194 | Eh |
| Nuclear Repulsion | 2730.23113250 | Eh |
| Electronic Energy | -4396.26850445 | Eh |
| One Electron Energy | -7711.51366469 | Eh |
| Two Electron Energy | 3315.24516025 | Eh |
| Potential Energy | -3326.12358970 | Eh |
| Kinetic Energy | 1660.08621775 | Eh |
| Virial Ratio | 2.00358485 | |
| Dispersion correction | -0.023776649 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.68004 | 5.58999 | -0.09005 |
| y | -8.71744 | 7.67497 | -1.04247 |
| z | -9.42500 | 6.87438 | -2.55062 |
| μ [Debye] | 7.00750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03737194 | Eh |
| Final Single Point Energy | -1666.06114859 | |
| CPCM Dielectric | -0.05204064 | Eh |
| Nuclear Repulsion | 2730.2311325 | Eh |
| Dispersion correction | -0.023776649 | Eh |
Report data
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