GENERAL INFO
| Title: | cloransulam-methyl_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430507 |
| 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 | 1.722588 |
| S2 | O5 | 1.445391 |
| S2 | O6 | 1.445575 |
| S2 | C14 | 1.772315 |
| S2 | N10 | 1.649239 |
| F3 | C23 | 1.322755 |
| O4 | C18 | 1.295511 |
| O4 | C26 | 1.449722 |
| O7 | C25 | 1.317967 |
| O7 | C28 | 1.431862 |
| O8 | C25 | 1.209992 |
| N9 | C18 | 1.363601 |
| N9 | C15 | 1.371390 |
| N9 | N11 | 1.338529 |
| N10 | C16 | 1.411820 |
| N10 | H29 | 1.016713 |
| N11 | C14 | 1.303435 |
| N12 | C14 | 1.333498 |
| N12 | C15 | 1.319316 |
| N13 | C18 | 1.293290 |
| N13 | C23 | 1.332457 |
| C15 | C20 | 1.400982 |
| C16 | C19 | 1.393730 |
| C16 | C17 | 1.403206 |
| C17 | C25 | 1.489828 |
| C17 | C21 | 1.391267 |
| C19 | C22 | 1.385603 |
| C20 | C23 | 1.359192 |
| C20 | H30 | 1.079069 |
| C21 | H31 | 1.080214 |
| C21 | C24 | 1.384225 |
| C22 | H32 | 1.081138 |
| C22 | C24 | 1.382654 |
| C24 | H33 | 1.080891 |
| C26 | H35 | 1.087037 |
| C26 | H34 | 1.089011 |
| C26 | C27 | 1.507257 |
| C27 | H36 | 1.088973 |
| C27 | H37 | 1.090132 |
| C27 | H38 | 1.089426 |
| C28 | H40 | 1.089234 |
| C28 | H41 | 1.088414 |
| C28 | H39 | 1.084896 |
Solvation input
| CPCM Dielectric | -0.05481339Eh |
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 | -2187.70392664 | Eh |
| Nuclear Repulsion | 3216.36558003 | Eh |
| Electronic Energy | -5404.06950667 | Eh |
| One Electron Energy | -9402.66347153 | Eh |
| Two Electron Energy | 3998.59396487 | Eh |
| Potential Energy | -4368.75750253 | Eh |
| Kinetic Energy | 2181.05357588 | Eh |
| Virial Ratio | 2.00304915 | |
| Dispersion correction | -0.025433306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.32917 | 17.09100 | -2.23817 |
| y | -3.92078 | 1.28914 | -2.63164 |
| z | -19.89493 | 16.47417 | -3.42076 |
| μ [Debye] | 12.35758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70392664 | Eh |
| Final Single Point Energy | -2187.72935995 | |
| CPCM Dielectric | -0.05481339 | Eh |
| Nuclear Repulsion | 3216.36558003 | Eh |
| Dispersion correction | -0.025433306 | Eh |
Report data
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