GENERAL INFO
| Title: | cloransulam-methyl_CONF34_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430517 |
| 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 | 1.721493 |
| S2 | O5 | 1.444613 |
| S2 | N10 | 1.651761 |
| S2 | O6 | 1.445810 |
| S2 | C14 | 1.771859 |
| F3 | C23 | 1.322531 |
| O4 | C26 | 1.450159 |
| O4 | C18 | 1.294910 |
| O7 | C25 | 1.316911 |
| O7 | C28 | 1.431721 |
| O8 | C25 | 1.210580 |
| N9 | C15 | 1.371776 |
| N9 | N11 | 1.339323 |
| N9 | C18 | 1.363388 |
| N10 | H29 | 1.017706 |
| N10 | C16 | 1.414162 |
| N11 | C14 | 1.302951 |
| N12 | C14 | 1.334751 |
| N12 | C15 | 1.318833 |
| N13 | C23 | 1.331844 |
| N13 | C18 | 1.293133 |
| C15 | C20 | 1.400743 |
| C16 | C17 | 1.404099 |
| C16 | C19 | 1.392942 |
| C17 | C21 | 1.390100 |
| C17 | C25 | 1.489136 |
| C19 | C22 | 1.386617 |
| C20 | H30 | 1.079074 |
| C20 | C23 | 1.359166 |
| C21 | C24 | 1.384462 |
| C21 | H31 | 1.080271 |
| C22 | H32 | 1.081281 |
| C22 | C24 | 1.382199 |
| C24 | H33 | 1.080847 |
| C26 | H34 | 1.086801 |
| C26 | H35 | 1.089063 |
| C26 | C27 | 1.507243 |
| C27 | H38 | 1.089446 |
| C27 | H36 | 1.090088 |
| C27 | H37 | 1.088783 |
| C28 | H40 | 1.089531 |
| C28 | H41 | 1.089770 |
| C28 | H39 | 1.085390 |
Solvation input
| CPCM Dielectric | -0.05452512Eh |
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 | -2187.70387784 | Eh |
| Nuclear Repulsion | 3224.90349351 | Eh |
| Electronic Energy | -5412.60737135 | Eh |
| One Electron Energy | -9419.53903320 | Eh |
| Two Electron Energy | 4006.93166186 | Eh |
| Potential Energy | -4368.76454660 | Eh |
| Kinetic Energy | 2181.06066877 | Eh |
| Virial Ratio | 2.00304586 | |
| Dispersion correction | -0.025830979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.90381 | 20.53804 | -2.36577 |
| y | 0.29861 | -2.13301 | -1.83440 |
| z | -13.83241 | 9.91120 | -3.92121 |
| μ [Debye] | 12.53953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70387784 | Eh |
| Final Single Point Energy | -2187.72970882 | |
| CPCM Dielectric | -0.05452512 | Eh |
| Nuclear Repulsion | 3224.90349351 | Eh |
| Dispersion correction | -0.025830979 | Eh |
Report data
This HTML file
