GENERAL INFO
| Title: | metsulfuron-methyl_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426157 |
| 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 | 1.774077 |
| S1 | N8 | 1.661476 |
| S1 | O2 | 1.453599 |
| S1 | O3 | 1.448069 |
| O4 | C24 | 1.432535 |
| O4 | C19 | 1.315980 |
| O5 | C19 | 1.205074 |
| O6 | C20 | 1.213390 |
| O7 | C26 | 1.430035 |
| O7 | C23 | 1.310739 |
| N8 | C20 | 1.363785 |
| N8 | H28 | 1.028986 |
| N9 | C20 | 1.379227 |
| N9 | C21 | 1.369168 |
| N9 | H41 | 1.012883 |
| N10 | C22 | 1.331800 |
| N10 | C21 | 1.321574 |
| N11 | C21 | 1.325239 |
| N11 | C23 | 1.321390 |
| N12 | C22 | 1.325607 |
| N12 | C23 | 1.324684 |
| C13 | C14 | 1.396589 |
| C13 | C15 | 1.386860 |
| C14 | C19 | 1.493674 |
| C14 | C16 | 1.388160 |
| C15 | C17 | 1.386428 |
| C15 | H27 | 1.080221 |
| C16 | C18 | 1.387475 |
| C16 | H29 | 1.081850 |
| C17 | C18 | 1.384322 |
| C17 | H30 | 1.081037 |
| C18 | H31 | 1.081289 |
| C22 | C25 | 1.484916 |
| C24 | H35 | 1.089336 |
| C24 | H36 | 1.088926 |
| C24 | H40 | 1.085782 |
| C25 | H34 | 1.092064 |
| C25 | H33 | 1.088666 |
| C25 | H32 | 1.086217 |
| C26 | H37 | 1.089357 |
| C26 | H39 | 1.089269 |
| C26 | H38 | 1.085946 |
Solvation input
| CPCM Dielectric | -0.05886376Eh |
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 | -1666.03836739 | Eh |
| Nuclear Repulsion | 2715.42275559 | Eh |
| Electronic Energy | -4381.46112298 | Eh |
| One Electron Energy | -7680.15877732 | Eh |
| Two Electron Energy | 3298.69765434 | Eh |
| Potential Energy | -3326.12281768 | Eh |
| Kinetic Energy | 1660.08445029 | Eh |
| Virial Ratio | 2.00358651 | |
| Dispersion correction | -0.024133083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.22236 | 7.75532 | -1.46703 |
| y | -4.87701 | 5.27143 | 0.39441 |
| z | -7.73108 | 5.49772 | -2.23336 |
| μ [Debye] | 6.86551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03836739 | Eh |
| Final Single Point Energy | -1666.06250047 | |
| CPCM Dielectric | -0.05886376 | Eh |
| Nuclear Repulsion | 2715.42275559 | Eh |
| Dispersion correction | -0.024133083 | Eh |
Report data
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