GENERAL INFO
| Title: | cloransulam-methyl_CONF73_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430498 |
| 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 | 1.722006 |
| S2 | C14 | 1.773696 |
| S2 | O6 | 1.445102 |
| S2 | O5 | 1.445870 |
| S2 | N10 | 1.651379 |
| F3 | C23 | 1.322280 |
| O4 | C26 | 1.450922 |
| O4 | C18 | 1.294688 |
| O7 | C25 | 1.317641 |
| O7 | C28 | 1.431591 |
| O8 | C25 | 1.210158 |
| N9 | C15 | 1.372125 |
| N9 | C18 | 1.363736 |
| N9 | N11 | 1.338998 |
| N10 | C16 | 1.413604 |
| N10 | H29 | 1.017230 |
| N11 | C14 | 1.303722 |
| N12 | C14 | 1.333773 |
| N12 | C15 | 1.319288 |
| N13 | C18 | 1.293088 |
| N13 | C23 | 1.332099 |
| C15 | C20 | 1.401394 |
| C16 | C17 | 1.404069 |
| C16 | C19 | 1.393628 |
| C17 | C25 | 1.489900 |
| C17 | C21 | 1.391144 |
| C19 | C22 | 1.386344 |
| C20 | H30 | 1.079068 |
| C20 | C23 | 1.358920 |
| C21 | H31 | 1.080374 |
| C21 | C24 | 1.384394 |
| C22 | H32 | 1.081251 |
| C22 | C24 | 1.382618 |
| C24 | H33 | 1.080952 |
| C26 | H34 | 1.090020 |
| C26 | H35 | 1.089984 |
| C26 | C27 | 1.503621 |
| C27 | H36 | 1.089500 |
| C27 | H37 | 1.089569 |
| C27 | H38 | 1.089375 |
| C28 | H41 | 1.089841 |
| C28 | H40 | 1.089127 |
| C28 | H39 | 1.085559 |
Solvation input
| CPCM Dielectric | -0.05536259Eh |
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 | -2187.70570012 | Eh |
| Nuclear Repulsion | 3210.53487366 | Eh |
| Electronic Energy | -5398.24057378 | Eh |
| One Electron Energy | -9390.88800539 | Eh |
| Two Electron Energy | 3992.64743161 | Eh |
| Potential Energy | -4368.73849855 | Eh |
| Kinetic Energy | 2181.03279843 | Eh |
| Virial Ratio | 2.00305951 | |
| Dispersion correction | -0.025221590 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.44405 | 18.31036 | -2.13368 |
| y | -16.05882 | 13.80612 | -2.25270 |
| z | -6.48965 | 2.72708 | -3.76257 |
| μ [Debye] | 12.39610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70570012 | Eh |
| Final Single Point Energy | -2187.73092171 | |
| CPCM Dielectric | -0.05536259 | Eh |
| Nuclear Repulsion | 3210.53487366 | Eh |
| Dispersion correction | -0.025221590 | Eh |
Report data
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