GENERAL INFO
| Title: | cloransulam-methyl_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430508 |
| 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 | 1.722124 |
| S2 | C14 | 1.772760 |
| S2 | O6 | 1.445517 |
| S2 | O5 | 1.446340 |
| S2 | N10 | 1.651297 |
| F3 | C23 | 1.322455 |
| O4 | C26 | 1.450721 |
| O4 | C18 | 1.295244 |
| O7 | C25 | 1.316974 |
| O7 | C28 | 1.431588 |
| O8 | C25 | 1.210358 |
| N9 | C15 | 1.371543 |
| N9 | N11 | 1.338490 |
| N9 | C18 | 1.363511 |
| N10 | C16 | 1.412914 |
| N10 | H29 | 1.017164 |
| N11 | C14 | 1.303407 |
| N12 | C14 | 1.333513 |
| N12 | C15 | 1.319513 |
| N13 | C23 | 1.332173 |
| N13 | C18 | 1.293080 |
| C15 | C20 | 1.401175 |
| C16 | C17 | 1.403859 |
| C16 | C19 | 1.393542 |
| C17 | C25 | 1.489733 |
| C17 | C21 | 1.391323 |
| C19 | C22 | 1.386020 |
| C20 | H30 | 1.079039 |
| C20 | C23 | 1.359271 |
| C21 | H31 | 1.080295 |
| C21 | C24 | 1.384443 |
| C22 | H32 | 1.081214 |
| C22 | C24 | 1.382704 |
| C24 | H33 | 1.080934 |
| C26 | H35 | 1.087095 |
| C26 | C27 | 1.507013 |
| C26 | H34 | 1.089147 |
| C27 | H37 | 1.090184 |
| C27 | H36 | 1.088962 |
| C27 | H38 | 1.089454 |
| C28 | H40 | 1.089769 |
| C28 | H39 | 1.089280 |
| C28 | H41 | 1.085936 |
Solvation input
| CPCM Dielectric | -0.05490515Eh |
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 | -2187.70397196 | Eh |
| Nuclear Repulsion | 3211.19717938 | Eh |
| Electronic Energy | -5398.90115134 | Eh |
| One Electron Energy | -9392.30613497 | Eh |
| Two Electron Energy | 3993.40498363 | Eh |
| Potential Energy | -4368.74240172 | Eh |
| Kinetic Energy | 2181.03842976 | Eh |
| Virial Ratio | 2.00305613 | |
| Dispersion correction | -0.025415455 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.33068 | 19.19849 | -2.13219 |
| y | -12.33832 | 10.11821 | -2.22012 |
| z | -8.83191 | 5.08355 | -3.74835 |
| μ [Debye] | 12.32845 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70397196 | Eh |
| Final Single Point Energy | -2187.72938741 | |
| CPCM Dielectric | -0.05490515 | Eh |
| Nuclear Repulsion | 3211.19717938 | Eh |
| Dispersion correction | -0.025415455 | Eh |
Report data
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