GENERAL INFO
| Title: | propyrisulfuron_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427882 |
| 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 | 1.700133 |
| S2 | C15 | 1.740610 |
| S2 | N11 | 1.660366 |
| S2 | O4 | 1.446626 |
| S2 | O3 | 1.439365 |
| O5 | C24 | 1.211434 |
| O6 | C29 | 1.425436 |
| O6 | C26 | 1.319565 |
| O7 | C30 | 1.425160 |
| O7 | C27 | 1.319886 |
| N8 | C15 | 1.371545 |
| N8 | C18 | 1.370458 |
| N8 | N9 | 1.325437 |
| N9 | C16 | 1.302901 |
| N10 | C18 | 1.327318 |
| N10 | C22 | 1.326019 |
| N11 | C24 | 1.370067 |
| N11 | H48 | 1.030784 |
| N12 | C25 | 1.379007 |
| N12 | C24 | 1.375071 |
| N12 | H40 | 1.011906 |
| N13 | C26 | 1.329512 |
| N13 | C25 | 1.322498 |
| N14 | C27 | 1.325686 |
| N14 | C25 | 1.319257 |
| C15 | C22 | 1.381652 |
| C16 | C17 | 1.495908 |
| C16 | C20 | 1.423957 |
| C17 | C19 | 1.532972 |
| C17 | H31 | 1.093059 |
| C17 | H32 | 1.091225 |
| C18 | C21 | 1.404318 |
| C19 | C23 | 1.520713 |
| C19 | H34 | 1.093553 |
| C19 | H33 | 1.092329 |
| C20 | C21 | 1.357672 |
| C20 | H35 | 1.081068 |
| C21 | H36 | 1.080757 |
| C23 | H39 | 1.091800 |
| C23 | H38 | 1.091629 |
| C23 | H37 | 1.091047 |
| C26 | C28 | 1.384377 |
| C27 | C28 | 1.390651 |
| C28 | H41 | 1.080209 |
| C29 | H44 | 1.090906 |
| C29 | H43 | 1.090594 |
| C29 | H42 | 1.086789 |
| C30 | H46 | 1.090211 |
| C30 | H47 | 1.090183 |
| C30 | H45 | 1.087018 |
Solvation input
| CPCM Dielectric | -0.04190402Eh |
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 | -2238.49950403 | Eh |
| Nuclear Repulsion | 3471.01612630 | Eh |
| Electronic Energy | -5709.51563033 | Eh |
| One Electron Energy | -9974.90051251 | Eh |
| Two Electron Energy | 4265.38488218 | Eh |
| Potential Energy | -4469.92328470 | Eh |
| Kinetic Energy | 2231.42378068 | Eh |
| Virial Ratio | 2.00317095 | |
| Dispersion correction | -0.026803794 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.61706 | 4.86774 | 0.25068 |
| y | 17.55806 | -16.21487 | 1.34320 |
| z | -11.03966 | 12.71315 | 1.67349 |
| μ [Debye] | 5.49145 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49950403 | Eh |
| Final Single Point Energy | -2238.52630782 | |
| CPCM Dielectric | -0.04190402 | Eh |
| Nuclear Repulsion | 3471.0161263 | Eh |
| Dispersion correction | -0.026803794 | Eh |
Report data
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