GENERAL INFO
| Title: | propyrisulfuron_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427885 |
| 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 | 1.695481 |
| S2 | C15 | 1.732926 |
| S2 | N11 | 1.657455 |
| S2 | O3 | 1.447632 |
| S2 | O4 | 1.441006 |
| O5 | C24 | 1.209676 |
| O6 | C29 | 1.426226 |
| O6 | C26 | 1.320035 |
| O7 | C30 | 1.425095 |
| O7 | C27 | 1.319288 |
| N8 | C15 | 1.370056 |
| N8 | C18 | 1.367633 |
| N8 | N9 | 1.324278 |
| N9 | C16 | 1.304707 |
| N10 | C22 | 1.329231 |
| N10 | C18 | 1.326653 |
| N11 | C24 | 1.372729 |
| N11 | H48 | 1.031728 |
| N12 | C25 | 1.378356 |
| N12 | C24 | 1.377447 |
| N12 | H40 | 1.011748 |
| N13 | C26 | 1.329242 |
| N13 | C25 | 1.321910 |
| N14 | C27 | 1.325563 |
| N14 | C25 | 1.319673 |
| C15 | C22 | 1.382529 |
| C16 | C17 | 1.497341 |
| C16 | C20 | 1.422601 |
| C17 | C19 | 1.531595 |
| C17 | H31 | 1.092002 |
| C17 | H32 | 1.090701 |
| C18 | C21 | 1.403265 |
| C19 | C23 | 1.520232 |
| C19 | H33 | 1.093203 |
| C19 | H34 | 1.092162 |
| C20 | C21 | 1.359993 |
| C20 | H35 | 1.080794 |
| C21 | H36 | 1.080611 |
| C23 | H39 | 1.091882 |
| C23 | H38 | 1.091595 |
| C23 | H37 | 1.090573 |
| C26 | C28 | 1.383935 |
| C27 | C28 | 1.391375 |
| C28 | H41 | 1.080168 |
| C29 | H43 | 1.090809 |
| C29 | H42 | 1.090556 |
| C29 | H44 | 1.086716 |
| C30 | H46 | 1.090103 |
| C30 | H45 | 1.090021 |
| C30 | H47 | 1.086859 |
Solvation input
| CPCM Dielectric | -0.04377265Eh |
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 | -2238.50097724 | Eh |
| Nuclear Repulsion | 3583.09149402 | Eh |
| Electronic Energy | -5821.59247126 | Eh |
| One Electron Energy | -10197.42875080 | Eh |
| Two Electron Energy | 4375.83627955 | Eh |
| Potential Energy | -4469.94662467 | Eh |
| Kinetic Energy | 2231.44564743 | Eh |
| Virial Ratio | 2.00316178 | |
| Dispersion correction | -0.030179866 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.28043 | -34.52052 | 4.75992 |
| y | 17.34102 | -14.13641 | 3.20461 |
| z | -18.71841 | 17.91453 | -0.80388 |
| μ [Debye] | 14.72764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50097724 | Eh |
| Final Single Point Energy | -2238.53115711 | |
| CPCM Dielectric | -0.04377265 | Eh |
| Nuclear Repulsion | 3583.09149402 | Eh |
| Dispersion correction | -0.030179866 | Eh |
Report data
This HTML file
