GENERAL INFO
| Title: | cloransulam-methyl_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430509 |
| 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 | 1.722388 |
| S2 | O5 | 1.445108 |
| S2 | O6 | 1.444799 |
| S2 | C14 | 1.772536 |
| S2 | N10 | 1.647969 |
| F3 | C23 | 1.322752 |
| O4 | C18 | 1.295727 |
| O4 | C26 | 1.449277 |
| O7 | C25 | 1.318795 |
| O7 | C28 | 1.431060 |
| O8 | C25 | 1.209750 |
| N9 | C18 | 1.363692 |
| N9 | C15 | 1.371817 |
| N9 | N11 | 1.338399 |
| N10 | C16 | 1.411415 |
| N10 | H29 | 1.016597 |
| N11 | C14 | 1.303636 |
| N12 | C14 | 1.333298 |
| N12 | C15 | 1.318894 |
| N13 | C18 | 1.293267 |
| N13 | C23 | 1.332235 |
| C15 | C20 | 1.400861 |
| C16 | C19 | 1.393903 |
| C16 | C17 | 1.403109 |
| C17 | C25 | 1.489723 |
| C17 | C21 | 1.391538 |
| C19 | C22 | 1.385467 |
| C20 | C23 | 1.358995 |
| C20 | H30 | 1.079066 |
| C21 | H31 | 1.080139 |
| C21 | C24 | 1.383972 |
| C22 | H32 | 1.081130 |
| C22 | C24 | 1.382712 |
| C24 | H33 | 1.080906 |
| C26 | H35 | 1.087070 |
| C26 | H34 | 1.089052 |
| C26 | C27 | 1.507589 |
| C27 | H36 | 1.088984 |
| C27 | H37 | 1.090146 |
| C27 | H38 | 1.089432 |
| C28 | H39 | 1.089566 |
| C28 | H40 | 1.089260 |
| C28 | H41 | 1.085705 |
Solvation input
| CPCM Dielectric | -0.05474858Eh |
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 | -2187.70393140 | Eh |
| Nuclear Repulsion | 3214.46313124 | Eh |
| Electronic Energy | -5402.16706263 | Eh |
| One Electron Energy | -9398.89526765 | Eh |
| Two Electron Energy | 3996.72820502 | Eh |
| Potential Energy | -4368.75921772 | Eh |
| Kinetic Energy | 2181.05528632 | Eh |
| Virial Ratio | 2.00304836 | |
| Dispersion correction | -0.025311540 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.22521 | 17.02591 | -2.19930 |
| y | -3.69481 | 1.15203 | -2.54278 |
| z | -20.21510 | 16.70013 | -3.51497 |
| μ [Debye] | 12.36309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7039314 | Eh |
| Final Single Point Energy | -2187.72924293 | |
| CPCM Dielectric | -0.05474858 | Eh |
| Nuclear Repulsion | 3214.46313124 | Eh |
| Dispersion correction | -0.025311540 | Eh |
Report data
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