GENERAL INFO
| Title: | cloransulam-methyl_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430538 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13ClFN5O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.721930 |
| S2 | O5 | 1.445347 |
| S2 | C14 | 1.773925 |
| S2 | O6 | 1.444939 |
| S2 | N10 | 1.652281 |
| F3 | C23 | 1.322564 |
| O4 | C18 | 1.294590 |
| O4 | C26 | 1.449662 |
| O7 | C28 | 1.433667 |
| O7 | C25 | 1.317078 |
| O8 | C25 | 1.208493 |
| N9 | N11 | 1.336229 |
| N9 | C18 | 1.362737 |
| N9 | C15 | 1.370704 |
| N10 | H29 | 1.016539 |
| N10 | C16 | 1.414356 |
| N11 | C14 | 1.305861 |
| N12 | C15 | 1.320542 |
| N12 | C14 | 1.332938 |
| N13 | C23 | 1.332520 |
| N13 | C18 | 1.293003 |
| C15 | C20 | 1.400923 |
| C16 | C17 | 1.402727 |
| C16 | C19 | 1.394308 |
| C17 | C21 | 1.388987 |
| C17 | C25 | 1.491698 |
| C19 | C22 | 1.386363 |
| C20 | H30 | 1.079049 |
| C20 | C23 | 1.359401 |
| C21 | C24 | 1.384269 |
| C21 | H31 | 1.081360 |
| C22 | C24 | 1.382981 |
| C22 | H32 | 1.081198 |
| C24 | H33 | 1.081053 |
| C26 | H34 | 1.087172 |
| C26 | C27 | 1.506553 |
| C26 | H35 | 1.089068 |
| C27 | H36 | 1.089681 |
| C27 | H37 | 1.090267 |
| C27 | H38 | 1.088909 |
| C28 | H40 | 1.089391 |
| C28 | H39 | 1.085696 |
| C28 | H41 | 1.089417 |
Solvation input
| CPCM Dielectric | -0.05097556Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70124048 | Eh |
| Nuclear Repulsion | 3274.77048937 | Eh |
| Electronic Energy | -5462.47172985 | Eh |
| One Electron Energy | -9519.53339655 | Eh |
| Two Electron Energy | 4057.06166670 | Eh |
| Potential Energy | -4368.74586265 | Eh |
| Kinetic Energy | 2181.04462217 | Eh |
| Virial Ratio | 2.00305203 | |
| Dispersion correction | -0.026675742 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.33517 | 11.89565 | -1.43951 |
| y | -3.80549 | 1.74905 | -2.05644 |
| z | -18.37897 | 15.18715 | -3.19182 |
| μ [Debye] | 10.32135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70124048 | Eh |
| Final Single Point Energy | -2187.72791622 | |
| CPCM Dielectric | -0.05097556 | Eh |
| Nuclear Repulsion | 3274.77048937 | Eh |
| Dispersion correction | -0.026675742 | Eh |
Report data
This HTML file
