GENERAL INFO
| Title: | cloransulam-methyl_CONF32_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430519 |
| 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 | 1.722057 |
| S2 | O5 | 1.445090 |
| S2 | O6 | 1.444209 |
| S2 | C14 | 1.773069 |
| S2 | N10 | 1.651134 |
| F3 | C23 | 1.322272 |
| O4 | C26 | 1.449295 |
| O4 | C18 | 1.294950 |
| O7 | C25 | 1.316997 |
| O7 | C28 | 1.431145 |
| O8 | C25 | 1.211166 |
| N9 | C15 | 1.372356 |
| N9 | N11 | 1.338893 |
| N9 | C18 | 1.363737 |
| N10 | C16 | 1.413709 |
| N10 | H29 | 1.017432 |
| N11 | C14 | 1.303409 |
| N12 | C14 | 1.334507 |
| N12 | C15 | 1.319078 |
| N13 | C23 | 1.331884 |
| N13 | C18 | 1.292803 |
| C15 | C20 | 1.401182 |
| C16 | C17 | 1.403849 |
| C16 | C19 | 1.393308 |
| C17 | C25 | 1.489719 |
| C17 | C21 | 1.390371 |
| C19 | C22 | 1.386516 |
| C20 | H30 | 1.079080 |
| C20 | C23 | 1.359191 |
| C21 | H31 | 1.080352 |
| C21 | C24 | 1.384771 |
| C22 | H32 | 1.081286 |
| C22 | C24 | 1.382525 |
| C24 | H33 | 1.081002 |
| C26 | H35 | 1.087117 |
| C26 | C27 | 1.507671 |
| C26 | H34 | 1.089311 |
| C27 | H38 | 1.090192 |
| C27 | H37 | 1.088815 |
| C27 | H36 | 1.089597 |
| C28 | H41 | 1.089831 |
| C28 | H40 | 1.089296 |
| C28 | H39 | 1.085346 |
Solvation input
| CPCM Dielectric | -0.05464545Eh |
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 | -2187.70414780 | Eh |
| Nuclear Repulsion | 3220.94447079 | Eh |
| Electronic Energy | -5408.64861859 | Eh |
| One Electron Energy | -9411.63012914 | Eh |
| Two Electron Energy | 4002.98151055 | Eh |
| Potential Energy | -4368.75594647 | Eh |
| Kinetic Energy | 2181.05179867 | Eh |
| Virial Ratio | 2.00305006 | |
| Dispersion correction | -0.025749445 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.44869 | 20.11555 | -2.33314 |
| y | -11.20311 | 9.42793 | -1.77518 |
| z | -8.74350 | 4.80986 | -3.93365 |
| μ [Debye] | 12.46994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7041478 | Eh |
| Final Single Point Energy | -2187.72989724 | |
| CPCM Dielectric | -0.05464545 | Eh |
| Nuclear Repulsion | 3220.94447079 | Eh |
| Dispersion correction | -0.025749445 | Eh |
Report data
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