GENERAL INFO
| Title: | cloransulam-methyl_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430499 |
| 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 | 1.722218 |
| S2 | C14 | 1.773139 |
| S2 | O6 | 1.445565 |
| S2 | O5 | 1.446159 |
| S2 | N10 | 1.652165 |
| F3 | C23 | 1.322234 |
| O4 | C26 | 1.451589 |
| O4 | C18 | 1.294680 |
| O7 | C25 | 1.317393 |
| O7 | C28 | 1.432053 |
| O8 | C25 | 1.210497 |
| N9 | C15 | 1.371952 |
| N9 | C18 | 1.363813 |
| N9 | N11 | 1.339475 |
| N10 | C16 | 1.413421 |
| N10 | H29 | 1.017860 |
| N11 | C14 | 1.303474 |
| N12 | C14 | 1.333694 |
| N12 | C15 | 1.319062 |
| N13 | C18 | 1.293153 |
| N13 | C23 | 1.331956 |
| C15 | C20 | 1.401311 |
| C16 | C17 | 1.404389 |
| C16 | C19 | 1.393421 |
| C17 | C25 | 1.489998 |
| C17 | C21 | 1.391213 |
| C19 | C22 | 1.386159 |
| C20 | H30 | 1.078922 |
| C20 | C23 | 1.358763 |
| C21 | H31 | 1.080396 |
| C21 | C24 | 1.384376 |
| C22 | H32 | 1.081210 |
| C22 | C24 | 1.382654 |
| C24 | H33 | 1.080944 |
| C26 | H34 | 1.089798 |
| C26 | H35 | 1.089949 |
| C26 | C27 | 1.503441 |
| C27 | H36 | 1.089407 |
| C27 | H37 | 1.089296 |
| C27 | H38 | 1.089323 |
| C28 | H39 | 1.089850 |
| C28 | H41 | 1.089581 |
| C28 | H40 | 1.085704 |
Solvation input
| CPCM Dielectric | -0.05518186Eh |
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 | -2187.70565180 | Eh |
| Nuclear Repulsion | 3208.66855853 | Eh |
| Electronic Energy | -5396.37421033 | Eh |
| One Electron Energy | -9387.18884704 | Eh |
| Two Electron Energy | 3990.81463672 | Eh |
| Potential Energy | -4368.73937676 | Eh |
| Kinetic Energy | 2181.03372496 | Eh |
| Virial Ratio | 2.00305907 | |
| Dispersion correction | -0.025087891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.50104 | 18.36259 | -2.13845 |
| y | -15.83599 | 13.61646 | -2.21953 |
| z | -6.47556 | 2.69677 | -3.77879 |
| μ [Debye] | 12.39463 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7056518 | Eh |
| Final Single Point Energy | -2187.73073969 | |
| CPCM Dielectric | -0.05518186 | Eh |
| Nuclear Repulsion | 3208.66855853 | Eh |
| Dispersion correction | -0.025087891 | Eh |
Report data
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