GENERAL INFO
| Title: | propyrisulfuron_CONF199_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427911 |
| 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 | 1.694405 |
| S2 | C15 | 1.729891 |
| S2 | N11 | 1.658405 |
| S2 | O4 | 1.446490 |
| S2 | O3 | 1.442129 |
| O5 | C24 | 1.210237 |
| O6 | C29 | 1.424819 |
| O6 | C26 | 1.320105 |
| O7 | C30 | 1.425158 |
| O7 | C27 | 1.319860 |
| N8 | C15 | 1.370890 |
| N8 | C18 | 1.366741 |
| N8 | N9 | 1.325774 |
| N9 | C16 | 1.303419 |
| N10 | C22 | 1.329203 |
| N10 | C18 | 1.326114 |
| N11 | C24 | 1.370653 |
| N11 | H48 | 1.028691 |
| N12 | C25 | 1.377696 |
| N12 | C24 | 1.376038 |
| N12 | H40 | 1.011694 |
| N13 | C26 | 1.329099 |
| N13 | C25 | 1.322334 |
| N14 | C27 | 1.325253 |
| N14 | C25 | 1.319816 |
| C15 | C22 | 1.383102 |
| C16 | C17 | 1.494836 |
| C16 | C20 | 1.424295 |
| C17 | C19 | 1.530046 |
| C17 | H31 | 1.093764 |
| C17 | H32 | 1.091377 |
| C18 | C21 | 1.404143 |
| C19 | C23 | 1.519744 |
| C19 | H33 | 1.093475 |
| C19 | H34 | 1.092957 |
| C20 | C21 | 1.358030 |
| C20 | H35 | 1.081124 |
| C21 | H36 | 1.080579 |
| C23 | H37 | 1.091633 |
| C23 | H38 | 1.091501 |
| C23 | H39 | 1.090521 |
| C26 | C28 | 1.384443 |
| C27 | C28 | 1.390694 |
| C28 | H41 | 1.080167 |
| C29 | H44 | 1.091134 |
| C29 | H43 | 1.090710 |
| C29 | H42 | 1.086843 |
| C30 | H45 | 1.090084 |
| C30 | H47 | 1.090029 |
| C30 | H46 | 1.086875 |
Solvation input
| CPCM Dielectric | -0.04413587Eh |
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 | -2238.50280481 | Eh |
| Nuclear Repulsion | 3475.36570679 | Eh |
| Electronic Energy | -5713.86851160 | Eh |
| One Electron Energy | -9982.73643547 | Eh |
| Two Electron Energy | 4268.86792387 | Eh |
| Potential Energy | -4469.94238388 | Eh |
| Kinetic Energy | 2231.43957907 | Eh |
| Virial Ratio | 2.00316532 | |
| Dispersion correction | -0.025633348 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.73818 | -35.00569 | 3.73249 |
| y | 28.09628 | -24.52803 | 3.56825 |
| z | 8.18742 | -8.38659 | -0.19917 |
| μ [Debye] | 13.13487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50280481 | Eh |
| Final Single Point Energy | -2238.52843816 | |
| CPCM Dielectric | -0.04413587 | Eh |
| Nuclear Repulsion | 3475.36570679 | Eh |
| Dispersion correction | -0.025633348 | Eh |
Report data
This HTML file
