GENERAL INFO
| Title: | metsulfuron-methyl_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429786 |
| 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 | 1.771038 |
| S1 | O2 | 1.447432 |
| S1 | O3 | 1.453003 |
| S1 | N8 | 1.664168 |
| O4 | C19 | 1.314263 |
| O4 | C24 | 1.434238 |
| O5 | C19 | 1.205968 |
| O6 | C20 | 1.213006 |
| O7 | C23 | 1.310968 |
| O7 | C26 | 1.430670 |
| N8 | C20 | 1.366095 |
| N8 | H28 | 1.029195 |
| N9 | C20 | 1.378656 |
| N9 | H41 | 1.013109 |
| N9 | C21 | 1.369164 |
| N10 | C22 | 1.331351 |
| N10 | C21 | 1.321139 |
| N11 | C23 | 1.321808 |
| N11 | C21 | 1.325157 |
| N12 | C23 | 1.325062 |
| N12 | C22 | 1.325790 |
| C13 | C15 | 1.386022 |
| C13 | C14 | 1.395868 |
| C14 | C16 | 1.387124 |
| C14 | C19 | 1.494100 |
| C15 | H27 | 1.080198 |
| C15 | C17 | 1.386526 |
| C16 | C18 | 1.388027 |
| C16 | H29 | 1.081886 |
| C17 | H30 | 1.080915 |
| C17 | C18 | 1.384445 |
| C18 | H31 | 1.081254 |
| C22 | C25 | 1.484936 |
| C24 | H40 | 1.085586 |
| C24 | H35 | 1.089220 |
| C24 | H36 | 1.089447 |
| C25 | H34 | 1.088504 |
| C25 | H33 | 1.092196 |
| C25 | H32 | 1.086236 |
| C26 | H37 | 1.089251 |
| C26 | H39 | 1.089301 |
| C26 | H38 | 1.086047 |
Solvation input
| CPCM Dielectric | -0.05268673Eh |
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 | -1666.03916396 | Eh |
| Nuclear Repulsion | 2695.85041841 | Eh |
| Electronic Energy | -4361.88958236 | Eh |
| One Electron Energy | -7642.81000149 | Eh |
| Two Electron Energy | 3280.92041912 | Eh |
| Potential Energy | -3326.11700504 | Eh |
| Kinetic Energy | 1660.07784109 | Eh |
| Virial Ratio | 2.00359099 | |
| Dispersion correction | -0.022733868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.56334 | 4.87198 | 0.30864 |
| y | -7.23186 | 6.56817 | -0.66369 |
| z | 9.81172 | -7.31323 | 2.49850 |
| μ [Debye] | 6.61758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03916396 | Eh |
| Final Single Point Energy | -1666.06189782 | |
| CPCM Dielectric | -0.05268673 | Eh |
| Nuclear Repulsion | 2695.85041841 | Eh |
| Dispersion correction | -0.022733868 | Eh |
Report data
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