GENERAL INFO
| Title: | cloransulam-methyl_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430505 |
| 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 | 1.722314 |
| S2 | C14 | 1.772378 |
| S2 | O5 | 1.444572 |
| S2 | O6 | 1.444775 |
| S2 | N10 | 1.648678 |
| F3 | C23 | 1.322730 |
| O4 | C26 | 1.450210 |
| O4 | C18 | 1.295560 |
| O7 | C25 | 1.316975 |
| O7 | C28 | 1.430664 |
| O8 | C25 | 1.210966 |
| N9 | C15 | 1.372083 |
| N9 | C18 | 1.363604 |
| N9 | N11 | 1.339950 |
| N10 | C16 | 1.412279 |
| N10 | H29 | 1.017064 |
| N11 | C14 | 1.302646 |
| N12 | C14 | 1.334234 |
| N12 | C15 | 1.318212 |
| N13 | C18 | 1.293150 |
| N13 | C23 | 1.332207 |
| C15 | C20 | 1.400700 |
| C16 | C17 | 1.403642 |
| C16 | C19 | 1.393444 |
| C17 | C25 | 1.489952 |
| C17 | C21 | 1.390775 |
| C19 | C22 | 1.386210 |
| C20 | H30 | 1.079008 |
| C20 | C23 | 1.358795 |
| C21 | H31 | 1.080212 |
| C21 | C24 | 1.384557 |
| C22 | C24 | 1.382427 |
| C22 | H32 | 1.081219 |
| C24 | H33 | 1.080967 |
| C26 | H34 | 1.089076 |
| C26 | H35 | 1.086987 |
| C26 | C27 | 1.507668 |
| C27 | H38 | 1.088840 |
| C27 | H36 | 1.090179 |
| C27 | H37 | 1.089621 |
| C28 | H41 | 1.089442 |
| C28 | H40 | 1.085657 |
| C28 | H39 | 1.089743 |
Solvation input
| CPCM Dielectric | -0.05328903Eh |
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 | -2187.70370435 | Eh |
| Nuclear Repulsion | 3202.30841354 | Eh |
| Electronic Energy | -5390.01211789 | Eh |
| One Electron Energy | -9374.59823960 | Eh |
| Two Electron Energy | 3984.58612172 | Eh |
| Potential Energy | -4368.76552807 | Eh |
| Kinetic Energy | 2181.06182372 | Eh |
| Virial Ratio | 2.00304525 | |
| Dispersion correction | -0.025034563 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.55421 | 19.37857 | -2.17564 |
| y | -8.91847 | 7.30070 | -1.61777 |
| z | -8.63031 | 4.79897 | -3.83135 |
| μ [Debye] | 11.93017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70370435 | Eh |
| Final Single Point Energy | -2187.72873891 | |
| CPCM Dielectric | -0.05328903 | Eh |
| Nuclear Repulsion | 3202.30841354 | Eh |
| Dispersion correction | -0.025034563 | Eh |
Report data
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