GENERAL INFO
| Title: | cloransulam-methyl_CONF102_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430539 |
| 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 | 1.722596 |
| S2 | O5 | 1.445977 |
| S2 | O6 | 1.445025 |
| S2 | C14 | 1.773122 |
| S2 | N10 | 1.651044 |
| F3 | C23 | 1.322290 |
| O4 | C26 | 1.450032 |
| O4 | C18 | 1.295196 |
| O7 | C25 | 1.317914 |
| O7 | C28 | 1.431155 |
| O8 | C25 | 1.210160 |
| N9 | C15 | 1.371409 |
| N9 | C18 | 1.362892 |
| N9 | N11 | 1.338233 |
| N10 | C16 | 1.412167 |
| N10 | H29 | 1.016792 |
| N11 | C14 | 1.305530 |
| N12 | C15 | 1.318930 |
| N12 | C14 | 1.331477 |
| N13 | C18 | 1.292970 |
| N13 | C23 | 1.331839 |
| C15 | C20 | 1.401002 |
| C16 | C17 | 1.403409 |
| C16 | C19 | 1.393860 |
| C17 | C21 | 1.391421 |
| C17 | C25 | 1.489261 |
| C19 | C22 | 1.385651 |
| C20 | H30 | 1.079161 |
| C20 | C23 | 1.359398 |
| C21 | C24 | 1.384181 |
| C21 | H31 | 1.080251 |
| C22 | C24 | 1.382642 |
| C22 | H32 | 1.081199 |
| C24 | H33 | 1.080897 |
| C26 | H34 | 1.087026 |
| C26 | H35 | 1.089276 |
| C26 | C27 | 1.507208 |
| C27 | H38 | 1.090384 |
| C27 | H37 | 1.089510 |
| C27 | H36 | 1.088975 |
| C28 | H41 | 1.089870 |
| C28 | H39 | 1.089528 |
| C28 | H40 | 1.085406 |
Solvation input
| CPCM Dielectric | -0.05630318Eh |
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 | -2187.70431151 | Eh |
| Nuclear Repulsion | 3259.37173514 | Eh |
| Electronic Energy | -5447.07604665 | Eh |
| One Electron Energy | -9488.23282628 | Eh |
| Two Electron Energy | 4041.15677963 | Eh |
| Potential Energy | -4368.75491790 | Eh |
| Kinetic Energy | 2181.05060639 | Eh |
| Virial Ratio | 2.00305069 | |
| Dispersion correction | -0.026917862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.20694 | 12.69081 | -2.51613 |
| y | -26.23392 | 21.63840 | -4.59553 |
| z | -9.32356 | 7.23204 | -2.09151 |
| μ [Debye] | 14.33903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70431151 | Eh |
| Final Single Point Energy | -2187.73122938 | |
| CPCM Dielectric | -0.05630318 | Eh |
| Nuclear Repulsion | 3259.37173514 | Eh |
| Dispersion correction | -0.026917862 | Eh |
Report data
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