GENERAL INFO
| Title: | cloransulam-methyl_CONF315_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430520 |
| 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 | 1.726282 |
| S2 | O5 | 1.447910 |
| S2 | N10 | 1.643744 |
| S2 | C14 | 1.770385 |
| S2 | O6 | 1.445451 |
| F3 | C23 | 1.322673 |
| O4 | C26 | 1.449620 |
| O4 | C18 | 1.294058 |
| O7 | C28 | 1.431087 |
| O7 | C25 | 1.319695 |
| O8 | C25 | 1.205885 |
| N9 | C18 | 1.363484 |
| N9 | C15 | 1.370978 |
| N9 | N11 | 1.337663 |
| N10 | C16 | 1.409209 |
| N10 | H29 | 1.016603 |
| N11 | C14 | 1.303019 |
| N12 | C15 | 1.317861 |
| N12 | C14 | 1.332609 |
| N13 | C23 | 1.333213 |
| N13 | C18 | 1.292734 |
| C15 | C20 | 1.401760 |
| C16 | C19 | 1.394274 |
| C16 | C17 | 1.397273 |
| C17 | C21 | 1.390030 |
| C17 | C25 | 1.492952 |
| C19 | C22 | 1.384948 |
| C20 | H30 | 1.079144 |
| C20 | C23 | 1.358695 |
| C21 | C24 | 1.384952 |
| C21 | H31 | 1.081264 |
| C22 | C24 | 1.384041 |
| C22 | H32 | 1.081238 |
| C24 | H33 | 1.081176 |
| C26 | H34 | 1.090173 |
| C26 | C27 | 1.504488 |
| C26 | H35 | 1.090223 |
| C27 | H36 | 1.089822 |
| C27 | H38 | 1.089723 |
| C27 | H37 | 1.089739 |
| C28 | H41 | 1.086108 |
| C28 | H40 | 1.089771 |
| C28 | H39 | 1.089736 |
Solvation input
| CPCM Dielectric | -0.05621614Eh |
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 | -2187.70468439 | Eh |
| Nuclear Repulsion | 3139.13408726 | Eh |
| Electronic Energy | -5326.83877165 | Eh |
| One Electron Energy | -9249.00189713 | Eh |
| Two Electron Energy | 3922.16312548 | Eh |
| Potential Energy | -4368.75438869 | Eh |
| Kinetic Energy | 2181.04970431 | Eh |
| Virial Ratio | 2.00305127 | |
| Dispersion correction | -0.022559563 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.84315 | -0.12588 | -0.96903 |
| y | -6.22364 | 8.72362 | 2.49998 |
| z | 6.93060 | -8.87596 | -1.94536 |
| μ [Debye] | 8.41998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70468439 | Eh |
| Final Single Point Energy | -2187.72724395 | |
| CPCM Dielectric | -0.05621614 | Eh |
| Nuclear Repulsion | 3139.13408726 | Eh |
| Dispersion correction | -0.022559563 | Eh |
Report data
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