GENERAL INFO
| Title: | cloransulam-methyl_CONF259_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430531 |
| 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 | 1.726800 |
| S2 | N10 | 1.645063 |
| S2 | O6 | 1.447327 |
| S2 | C14 | 1.770640 |
| S2 | O5 | 1.445542 |
| F3 | C23 | 1.322799 |
| O4 | C26 | 1.449420 |
| O4 | C18 | 1.294012 |
| O7 | C25 | 1.316165 |
| O7 | C28 | 1.431626 |
| O8 | C25 | 1.207931 |
| N9 | C15 | 1.370816 |
| N9 | C18 | 1.363831 |
| N9 | N11 | 1.337867 |
| N10 | C16 | 1.409205 |
| N10 | H29 | 1.016942 |
| N11 | C14 | 1.303078 |
| N12 | C15 | 1.318601 |
| N12 | C14 | 1.332684 |
| N13 | C23 | 1.333212 |
| N13 | C18 | 1.292861 |
| C15 | C20 | 1.401939 |
| C16 | C19 | 1.395116 |
| C16 | C17 | 1.397795 |
| C17 | C21 | 1.390513 |
| C17 | C25 | 1.492950 |
| C19 | C22 | 1.383772 |
| C20 | C23 | 1.358944 |
| C20 | H30 | 1.079080 |
| C21 | H31 | 1.081417 |
| C21 | C24 | 1.383946 |
| C22 | C24 | 1.384453 |
| C22 | H32 | 1.081185 |
| C24 | H33 | 1.081092 |
| C26 | H34 | 1.090333 |
| C26 | C27 | 1.504298 |
| C26 | H35 | 1.090341 |
| C27 | H36 | 1.089760 |
| C27 | H38 | 1.089836 |
| C27 | H37 | 1.089565 |
| C28 | H40 | 1.090154 |
| C28 | H39 | 1.090268 |
| C28 | H41 | 1.086361 |
Solvation input
| CPCM Dielectric | -0.05501295Eh |
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 | -2187.70405047 | Eh |
| Nuclear Repulsion | 3162.42506211 | Eh |
| Electronic Energy | -5350.12911258 | Eh |
| One Electron Energy | -9295.06987315 | Eh |
| Two Electron Energy | 3944.94076058 | Eh |
| Potential Energy | -4368.75621804 | Eh |
| Kinetic Energy | 2181.05216757 | Eh |
| Virial Ratio | 2.00304985 | |
| Dispersion correction | -0.023161716 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.36873 | 0.27709 | -2.09163 |
| y | -10.50297 | 10.06388 | -0.43909 |
| z | 5.32667 | -8.40386 | -3.07718 |
| μ [Debye] | 9.52302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70405047 | Eh |
| Final Single Point Energy | -2187.72721219 | |
| CPCM Dielectric | -0.05501295 | Eh |
| Nuclear Repulsion | 3162.42506211 | Eh |
| Dispersion correction | -0.023161716 | Eh |
Report data
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