GENERAL INFO
| Title: | cloransulam-methyl_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430500 |
| 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 | 1.722019 |
| S2 | C14 | 1.772862 |
| S2 | O6 | 1.444441 |
| S2 | O5 | 1.445566 |
| S2 | N10 | 1.651166 |
| F3 | C23 | 1.322124 |
| O4 | C26 | 1.450290 |
| O4 | C18 | 1.294379 |
| O7 | C25 | 1.316675 |
| O7 | C28 | 1.431623 |
| O8 | C25 | 1.211007 |
| N9 | C15 | 1.372005 |
| N9 | C18 | 1.363447 |
| N9 | N11 | 1.339034 |
| N10 | C16 | 1.413663 |
| N10 | H29 | 1.017384 |
| N11 | C14 | 1.303513 |
| N12 | C14 | 1.334290 |
| N12 | C15 | 1.319173 |
| N13 | C18 | 1.292938 |
| N13 | C23 | 1.332235 |
| C15 | C20 | 1.401446 |
| C16 | C17 | 1.403809 |
| C16 | C19 | 1.393234 |
| C17 | C25 | 1.489756 |
| C17 | C21 | 1.390304 |
| C19 | C22 | 1.386359 |
| C20 | H30 | 1.079077 |
| C20 | C23 | 1.358982 |
| C21 | H31 | 1.080356 |
| C21 | C24 | 1.384853 |
| C22 | H32 | 1.081286 |
| C22 | C24 | 1.382603 |
| C24 | H33 | 1.080939 |
| C26 | H34 | 1.089886 |
| C26 | H35 | 1.090223 |
| C26 | C27 | 1.503456 |
| C27 | H36 | 1.089626 |
| C27 | H37 | 1.089469 |
| C27 | H38 | 1.089404 |
| C28 | H41 | 1.089824 |
| C28 | H40 | 1.089425 |
| C28 | H39 | 1.085410 |
Solvation input
| CPCM Dielectric | -0.05496224Eh |
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 | -2187.70547751 | Eh |
| Nuclear Repulsion | 3216.62216116 | Eh |
| Electronic Energy | -5404.32763868 | Eh |
| One Electron Energy | -9402.99581706 | Eh |
| Two Electron Energy | 3998.66817838 | Eh |
| Potential Energy | -4368.75967867 | Eh |
| Kinetic Energy | 2181.05420115 | Eh |
| Virial Ratio | 2.00304957 | |
| Dispersion correction | -0.025383957 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.32747 | 19.06703 | -2.26044 |
| y | -14.31284 | 12.49671 | -1.81612 |
| z | -6.50741 | 2.58863 | -3.91878 |
| μ [Debye] | 12.39103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70547751 | Eh |
| Final Single Point Energy | -2187.73086147 | |
| CPCM Dielectric | -0.05496224 | Eh |
| Nuclear Repulsion | 3216.62216116 | Eh |
| Dispersion correction | -0.025383957 | Eh |
Report data
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