GENERAL INFO
| Title: | metsulfuron-methyl_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426153 |
| 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 | 1.778309 |
| S1 | N8 | 1.665574 |
| S1 | O2 | 1.449011 |
| S1 | O3 | 1.448743 |
| O4 | C24 | 1.433480 |
| O4 | C19 | 1.314408 |
| O5 | C19 | 1.206404 |
| O6 | C20 | 1.212201 |
| O7 | C26 | 1.428585 |
| O7 | C23 | 1.311442 |
| N8 | C20 | 1.369717 |
| N8 | H28 | 1.033343 |
| N9 | C20 | 1.376439 |
| N9 | C21 | 1.367988 |
| N9 | H41 | 1.013158 |
| N10 | C22 | 1.333326 |
| N10 | C21 | 1.323842 |
| N11 | C21 | 1.322935 |
| N11 | C23 | 1.319770 |
| N12 | C23 | 1.329560 |
| N12 | C22 | 1.320635 |
| C13 | C14 | 1.396584 |
| C13 | C15 | 1.386410 |
| C14 | C19 | 1.494277 |
| C14 | C16 | 1.388425 |
| C15 | C17 | 1.386822 |
| C15 | H27 | 1.080713 |
| C16 | C18 | 1.387055 |
| C16 | H29 | 1.081966 |
| C17 | C18 | 1.384038 |
| C17 | H30 | 1.081002 |
| C18 | H31 | 1.081300 |
| C22 | C25 | 1.485248 |
| C24 | H36 | 1.089243 |
| C24 | H40 | 1.087365 |
| C24 | H35 | 1.085032 |
| C25 | H33 | 1.091579 |
| C25 | H32 | 1.089323 |
| C25 | H34 | 1.086546 |
| C26 | H38 | 1.089094 |
| C26 | H37 | 1.088944 |
| C26 | H39 | 1.085987 |
Solvation input
| CPCM Dielectric | -0.05904749Eh |
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 | -1666.03714567 | Eh |
| Nuclear Repulsion | 2711.37072243 | Eh |
| Electronic Energy | -4377.40786809 | Eh |
| One Electron Energy | -7673.32986575 | Eh |
| Two Electron Energy | 3295.92199766 | Eh |
| Potential Energy | -3326.12241896 | Eh |
| Kinetic Energy | 1660.08527329 | Eh |
| Virial Ratio | 2.00358528 | |
| Dispersion correction | -0.023883430 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.65326 | 7.08235 | -0.57091 |
| y | -9.79541 | 7.52322 | -2.27219 |
| z | -5.19278 | 4.65823 | -0.53455 |
| μ [Debye] | 6.10799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03714567 | Eh |
| Final Single Point Energy | -1666.0610291 | |
| CPCM Dielectric | -0.05904749 | Eh |
| Nuclear Repulsion | 2711.37072243 | Eh |
| Dispersion correction | -0.023883430 | Eh |
Report data
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