GENERAL INFO
| Title: | cloransulam-methyl_CONF57_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430504 |
| 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 | 1.722213 |
| S2 | O6 | 1.444775 |
| S2 | O5 | 1.444669 |
| S2 | C14 | 1.774150 |
| S2 | N10 | 1.657526 |
| F3 | C23 | 1.321888 |
| O4 | C18 | 1.294087 |
| O4 | C26 | 1.448344 |
| O7 | C25 | 1.318202 |
| O7 | C28 | 1.433107 |
| O8 | C25 | 1.210673 |
| N9 | C18 | 1.361980 |
| N9 | C15 | 1.370714 |
| N9 | N11 | 1.335531 |
| N10 | C16 | 1.414610 |
| N10 | H29 | 1.017855 |
| N11 | C14 | 1.305655 |
| N12 | C15 | 1.320529 |
| N12 | C14 | 1.331771 |
| N13 | C18 | 1.292690 |
| N13 | C23 | 1.333391 |
| C15 | C20 | 1.401369 |
| C16 | C17 | 1.405494 |
| C16 | C19 | 1.393186 |
| C17 | C21 | 1.390340 |
| C17 | C25 | 1.488190 |
| C19 | C22 | 1.386658 |
| C20 | H30 | 1.079163 |
| C20 | C23 | 1.359866 |
| C21 | C24 | 1.384169 |
| C21 | H31 | 1.080250 |
| C22 | C24 | 1.382458 |
| C22 | H32 | 1.081140 |
| C24 | H33 | 1.080967 |
| C26 | H35 | 1.090442 |
| C26 | C27 | 1.503894 |
| C26 | H34 | 1.089712 |
| C27 | H37 | 1.089690 |
| C27 | H38 | 1.089044 |
| C27 | H36 | 1.089891 |
| C28 | H41 | 1.089431 |
| C28 | H40 | 1.085202 |
| C28 | H39 | 1.089549 |
Solvation input
| CPCM Dielectric | -0.05585106Eh |
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 | -2187.70332495 | Eh |
| Nuclear Repulsion | 3304.42377388 | Eh |
| Electronic Energy | -5492.12709883 | Eh |
| One Electron Energy | -9577.91977118 | Eh |
| Two Electron Energy | 4085.79267235 | Eh |
| Potential Energy | -4368.77519663 | Eh |
| Kinetic Energy | 2181.07187168 | Eh |
| Virial Ratio | 2.00304046 | |
| Dispersion correction | -0.028052904 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.32430 | 10.44488 | -2.87942 |
| y | -25.04826 | 20.44361 | -4.60465 |
| z | -9.00976 | 6.71314 | -2.29661 |
| μ [Debye] | 14.98762 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70332495 | Eh |
| Final Single Point Energy | -2187.73137785 | |
| CPCM Dielectric | -0.05585106 | Eh |
| Nuclear Repulsion | 3304.42377388 | Eh |
| Dispersion correction | -0.028052904 | Eh |
Report data
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