GENERAL INFO
| Title: | cloransulam-methyl_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430513 |
| 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 | 1.722073 |
| S2 | C14 | 1.772669 |
| S2 | O6 | 1.444854 |
| S2 | O5 | 1.445486 |
| S2 | N10 | 1.651238 |
| F3 | C23 | 1.322612 |
| O4 | C26 | 1.449659 |
| O4 | C18 | 1.295101 |
| O7 | C25 | 1.317847 |
| O7 | C28 | 1.431310 |
| O8 | C25 | 1.210201 |
| N9 | C15 | 1.371871 |
| N9 | N11 | 1.338471 |
| N9 | C18 | 1.363504 |
| N10 | C16 | 1.413216 |
| N10 | H29 | 1.017364 |
| N11 | C14 | 1.303346 |
| N12 | C14 | 1.333946 |
| N12 | C15 | 1.319380 |
| N13 | C23 | 1.332093 |
| N13 | C18 | 1.293069 |
| C15 | C20 | 1.401028 |
| C16 | C17 | 1.404130 |
| C16 | C19 | 1.393624 |
| C17 | C25 | 1.490064 |
| C17 | C21 | 1.391220 |
| C19 | C22 | 1.386096 |
| C20 | H30 | 1.079038 |
| C20 | C23 | 1.359235 |
| C21 | H31 | 1.080286 |
| C21 | C24 | 1.384471 |
| C22 | H32 | 1.081244 |
| C22 | C24 | 1.382610 |
| C24 | H33 | 1.080921 |
| C26 | H35 | 1.087078 |
| C26 | C27 | 1.507417 |
| C26 | H34 | 1.089135 |
| C27 | H37 | 1.090111 |
| C27 | H36 | 1.088977 |
| C27 | H38 | 1.089483 |
| C28 | H39 | 1.089970 |
| C28 | H41 | 1.089198 |
| C28 | H40 | 1.085666 |
Solvation input
| CPCM Dielectric | -0.05475710Eh |
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 | -2187.70410626 | Eh |
| Nuclear Repulsion | 3215.99302093 | Eh |
| Electronic Energy | -5403.69712719 | Eh |
| One Electron Energy | -9401.85878391 | Eh |
| Two Electron Energy | 3998.16165673 | Eh |
| Potential Energy | -4368.74861499 | Eh |
| Kinetic Energy | 2181.04450874 | Eh |
| Virial Ratio | 2.00305340 | |
| Dispersion correction | -0.025597159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.67764 | 19.50976 | -2.16788 |
| y | -12.02881 | 9.87741 | -2.15139 |
| z | -8.50390 | 4.74917 | -3.75472 |
| μ [Debye] | 12.30245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70410626 | Eh |
| Final Single Point Energy | -2187.72970342 | |
| CPCM Dielectric | -0.0547571 | Eh |
| Nuclear Repulsion | 3215.99302093 | Eh |
| Dispersion correction | -0.025597159 | Eh |
Report data
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