GENERAL INFO
| Title: | propyrisulfuron_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427884 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H18ClN7O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.695886 |
| S2 | C15 | 1.733886 |
| S2 | N11 | 1.654543 |
| S2 | O3 | 1.447993 |
| S2 | O4 | 1.441158 |
| O5 | C24 | 1.209819 |
| O6 | C29 | 1.426317 |
| O6 | C26 | 1.319246 |
| O7 | C30 | 1.425022 |
| O7 | C27 | 1.319210 |
| N8 | C15 | 1.370407 |
| N8 | C18 | 1.366944 |
| N8 | N9 | 1.327324 |
| N9 | C16 | 1.303971 |
| N10 | C22 | 1.329642 |
| N10 | C18 | 1.325467 |
| N11 | C24 | 1.371664 |
| N11 | H48 | 1.032110 |
| N12 | C25 | 1.378329 |
| N12 | C24 | 1.377349 |
| N12 | H40 | 1.011761 |
| N13 | C26 | 1.329277 |
| N13 | C25 | 1.322290 |
| N14 | C27 | 1.326016 |
| N14 | C25 | 1.320091 |
| C15 | C22 | 1.382444 |
| C16 | C17 | 1.497566 |
| C16 | C20 | 1.424840 |
| C17 | C19 | 1.529755 |
| C17 | H32 | 1.093796 |
| C17 | H31 | 1.091502 |
| C18 | C21 | 1.404238 |
| C19 | C23 | 1.519502 |
| C19 | H33 | 1.092935 |
| C19 | H34 | 1.091765 |
| C20 | C21 | 1.358064 |
| C20 | H35 | 1.080843 |
| C21 | H36 | 1.080547 |
| C23 | H38 | 1.091782 |
| C23 | H39 | 1.091001 |
| C23 | H37 | 1.090520 |
| C26 | C28 | 1.384105 |
| C27 | C28 | 1.390914 |
| C28 | H41 | 1.080148 |
| C29 | H42 | 1.091159 |
| C29 | H43 | 1.090537 |
| C29 | H44 | 1.086629 |
| C30 | H46 | 1.090256 |
| C30 | H45 | 1.089854 |
| C30 | H47 | 1.086763 |
Solvation input
| CPCM Dielectric | -0.04394726Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2238.50038129 | Eh |
| Nuclear Repulsion | 3602.41559165 | Eh |
| Electronic Energy | -5840.91597293 | Eh |
| One Electron Energy | -10236.18111227 | Eh |
| Two Electron Energy | 4395.26513934 | Eh |
| Potential Energy | -4469.94242485 | Eh |
| Kinetic Energy | 2231.44204357 | Eh |
| Virial Ratio | 2.00316313 | |
| Dispersion correction | -0.031008463 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.48538 | -38.89496 | 4.59042 |
| y | 18.52610 | -15.26475 | 3.26136 |
| z | -10.31509 | 8.68998 | -1.62510 |
| μ [Debye] | 14.89705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50038129 | Eh |
| Final Single Point Energy | -2238.53138975 | |
| CPCM Dielectric | -0.04394726 | Eh |
| Nuclear Repulsion | 3602.41559165 | Eh |
| Dispersion correction | -0.031008463 | Eh |
Report data
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