GENERAL INFO
| Title: | cloransulam-methyl_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430522 |
| 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 | 1.722158 |
| S2 | C14 | 1.772447 |
| S2 | O6 | 1.444850 |
| S2 | O5 | 1.445303 |
| S2 | N10 | 1.652612 |
| F3 | C23 | 1.322449 |
| O4 | C26 | 1.450032 |
| O4 | C18 | 1.295025 |
| O7 | C25 | 1.317154 |
| O7 | C28 | 1.431480 |
| O8 | C25 | 1.210936 |
| N9 | C15 | 1.372078 |
| N9 | C18 | 1.363665 |
| N9 | N11 | 1.339296 |
| N10 | C16 | 1.413919 |
| N10 | H29 | 1.017527 |
| N11 | C14 | 1.303373 |
| N12 | C14 | 1.334040 |
| N12 | C15 | 1.319172 |
| N13 | C18 | 1.293020 |
| N13 | C23 | 1.331737 |
| C15 | C20 | 1.400780 |
| C16 | C17 | 1.404353 |
| C16 | C19 | 1.393204 |
| C17 | C25 | 1.489774 |
| C17 | C21 | 1.390533 |
| C19 | C22 | 1.386214 |
| C20 | H30 | 1.079012 |
| C20 | C23 | 1.359071 |
| C21 | H31 | 1.080306 |
| C21 | C24 | 1.384607 |
| C22 | H32 | 1.081222 |
| C22 | C24 | 1.382510 |
| C24 | H33 | 1.080917 |
| C26 | H35 | 1.088930 |
| C26 | H34 | 1.086942 |
| C26 | C27 | 1.507389 |
| C27 | H38 | 1.090086 |
| C27 | H36 | 1.089111 |
| C27 | H37 | 1.089441 |
| C28 | H40 | 1.089750 |
| C28 | H39 | 1.089311 |
| C28 | H41 | 1.085415 |
Solvation input
| CPCM Dielectric | -0.05470751Eh |
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 | -2187.70400508 | Eh |
| Nuclear Repulsion | 3232.45352068 | Eh |
| Electronic Energy | -5420.15752576 | Eh |
| One Electron Energy | -9434.59962196 | Eh |
| Two Electron Energy | 4014.44209620 | Eh |
| Potential Energy | -4368.75574128 | Eh |
| Kinetic Energy | 2181.05173620 | Eh |
| Virial Ratio | 2.00305003 | |
| Dispersion correction | -0.026042504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.80471 | 18.36830 | -2.43641 |
| y | -17.03953 | 14.95698 | -2.08254 |
| z | -10.03523 | 6.16341 | -3.87182 |
| μ [Debye] | 12.77594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70400508 | Eh |
| Final Single Point Energy | -2187.73004758 | |
| CPCM Dielectric | -0.05470751 | Eh |
| Nuclear Repulsion | 3232.45352068 | Eh |
| Dispersion correction | -0.026042504 | Eh |
Report data
This HTML file
