GENERAL INFO
| Title: | propyrisulfuron_CONF172_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427928 |
| 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 | 1.695230 |
| S2 | C15 | 1.730352 |
| S2 | N11 | 1.655221 |
| S2 | O3 | 1.446586 |
| S2 | O4 | 1.441572 |
| O5 | C24 | 1.209972 |
| O6 | C29 | 1.425431 |
| O6 | C26 | 1.320491 |
| O7 | C30 | 1.425119 |
| O7 | C27 | 1.319769 |
| N8 | C15 | 1.370315 |
| N8 | C18 | 1.366918 |
| N8 | N9 | 1.325929 |
| N9 | C16 | 1.303959 |
| N10 | C22 | 1.329419 |
| N10 | C18 | 1.326426 |
| N11 | C24 | 1.370759 |
| N11 | H48 | 1.030404 |
| N12 | C25 | 1.377537 |
| N12 | C24 | 1.377301 |
| N12 | H40 | 1.011717 |
| N13 | C26 | 1.328377 |
| N13 | C25 | 1.322121 |
| N14 | C27 | 1.325490 |
| N14 | C25 | 1.319578 |
| C15 | C22 | 1.382485 |
| C16 | C17 | 1.494904 |
| C16 | C20 | 1.424120 |
| C17 | C19 | 1.532838 |
| C17 | H31 | 1.091898 |
| C17 | H32 | 1.091332 |
| C18 | C21 | 1.404061 |
| C19 | C23 | 1.519950 |
| C19 | H34 | 1.093694 |
| C19 | H33 | 1.092097 |
| C20 | C21 | 1.358580 |
| C20 | H35 | 1.081224 |
| C21 | H36 | 1.080607 |
| C23 | H39 | 1.091784 |
| C23 | H37 | 1.090714 |
| C23 | H38 | 1.090686 |
| C26 | C28 | 1.384012 |
| C27 | C28 | 1.391342 |
| C28 | H41 | 1.080176 |
| C29 | H42 | 1.091313 |
| C29 | H43 | 1.090826 |
| C29 | H44 | 1.086711 |
| C30 | H45 | 1.090053 |
| C30 | H47 | 1.090052 |
| C30 | H46 | 1.086906 |
Solvation input
| CPCM Dielectric | -0.04379825Eh |
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 | -2238.50155023 | Eh |
| Nuclear Repulsion | 3524.22359458 | Eh |
| Electronic Energy | -5762.72514481 | Eh |
| One Electron Energy | -10080.22691221 | Eh |
| Two Electron Energy | 4317.50176740 | Eh |
| Potential Energy | -4469.94808355 | Eh |
| Kinetic Energy | 2231.44653331 | Eh |
| Virial Ratio | 2.00316163 | |
| Dispersion correction | -0.027998163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.15428 | -30.02886 | 4.12542 |
| y | 15.88438 | -12.51062 | 3.37376 |
| z | -21.46770 | 20.47442 | -0.99328 |
| μ [Debye] | 13.77925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50155023 | Eh |
| Final Single Point Energy | -2238.52954839 | |
| CPCM Dielectric | -0.04379825 | Eh |
| Nuclear Repulsion | 3524.22359458 | Eh |
| Dispersion correction | -0.027998163 | Eh |
Report data
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