GENERAL INFO
| Title: | cloransulam-methyl_CONF76_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430497 |
| 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 | 1.721992 |
| S2 | C14 | 1.774226 |
| S2 | O6 | 1.445281 |
| S2 | O5 | 1.445799 |
| S2 | N10 | 1.651390 |
| F3 | C23 | 1.322349 |
| O4 | C26 | 1.450450 |
| O4 | C18 | 1.294549 |
| O7 | C25 | 1.317561 |
| O7 | C28 | 1.431324 |
| O8 | C25 | 1.210172 |
| N9 | C15 | 1.372001 |
| N9 | C18 | 1.363649 |
| N9 | N11 | 1.338612 |
| N10 | C16 | 1.413103 |
| N10 | H29 | 1.017068 |
| N11 | C14 | 1.303627 |
| N12 | C14 | 1.333827 |
| N12 | C15 | 1.319517 |
| N13 | C18 | 1.292986 |
| N13 | C23 | 1.332392 |
| C15 | C20 | 1.401634 |
| C16 | C17 | 1.403798 |
| C16 | C19 | 1.393476 |
| C17 | C25 | 1.489690 |
| C17 | C21 | 1.391297 |
| C19 | C22 | 1.386082 |
| C20 | H30 | 1.079068 |
| C20 | C23 | 1.359016 |
| C21 | H31 | 1.080338 |
| C21 | C24 | 1.384443 |
| C22 | H32 | 1.081224 |
| C22 | C24 | 1.382668 |
| C24 | H33 | 1.080931 |
| C26 | H34 | 1.090036 |
| C26 | H35 | 1.090001 |
| C26 | C27 | 1.503800 |
| C27 | H38 | 1.089499 |
| C27 | H36 | 1.089444 |
| C27 | H37 | 1.089335 |
| C28 | H39 | 1.089126 |
| C28 | H41 | 1.088543 |
| C28 | H40 | 1.084922 |
Solvation input
| CPCM Dielectric | -0.05512348Eh |
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 | -2187.70566966 | Eh |
| Nuclear Repulsion | 3207.10361550 | Eh |
| Electronic Energy | -5394.80928516 | Eh |
| One Electron Energy | -9384.07522959 | Eh |
| Two Electron Energy | 3989.26594443 | Eh |
| Potential Energy | -4368.74390772 | Eh |
| Kinetic Energy | 2181.03823805 | Eh |
| Virial Ratio | 2.00305700 | |
| Dispersion correction | -0.025085488 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.12199 | 18.01885 | -2.10314 |
| y | -15.68665 | 13.46504 | -2.22161 |
| z | -6.66213 | 2.92336 | -3.73877 |
| μ [Debye] | 12.27905 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70566966 | Eh |
| Final Single Point Energy | -2187.73075515 | |
| CPCM Dielectric | -0.05512348 | Eh |
| Nuclear Repulsion | 3207.1036155 | Eh |
| Dispersion correction | -0.025085488 | Eh |
Report data
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