GENERAL INFO
| Title: | propyrisulfuron_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427906 |
| 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 | 1.695561 |
| S2 | C15 | 1.730028 |
| S2 | N11 | 1.656545 |
| S2 | O4 | 1.447832 |
| S2 | O3 | 1.442346 |
| O5 | C24 | 1.210404 |
| O6 | C29 | 1.425378 |
| O6 | C26 | 1.319713 |
| O7 | C30 | 1.423832 |
| O7 | C27 | 1.319223 |
| N8 | C15 | 1.370818 |
| N8 | C18 | 1.365391 |
| N8 | N9 | 1.326203 |
| N9 | C16 | 1.302085 |
| N10 | C22 | 1.329425 |
| N10 | C18 | 1.326033 |
| N11 | C24 | 1.369942 |
| N11 | H48 | 1.028907 |
| N12 | C25 | 1.377941 |
| N12 | C24 | 1.376614 |
| N12 | H40 | 1.011739 |
| N13 | C26 | 1.329548 |
| N13 | C25 | 1.322544 |
| N14 | C27 | 1.325350 |
| N14 | C25 | 1.319719 |
| C15 | C22 | 1.382627 |
| C16 | C17 | 1.497668 |
| C16 | C20 | 1.425686 |
| C17 | C19 | 1.519276 |
| C17 | H32 | 1.095654 |
| C17 | H31 | 1.094684 |
| C18 | C21 | 1.405357 |
| C19 | C23 | 1.520130 |
| C19 | H33 | 1.092133 |
| C19 | H34 | 1.091902 |
| C20 | C21 | 1.357219 |
| C20 | H35 | 1.081228 |
| C21 | H36 | 1.080570 |
| C23 | H39 | 1.091920 |
| C23 | H38 | 1.091869 |
| C23 | H37 | 1.091008 |
| C26 | C28 | 1.383856 |
| C27 | C28 | 1.390952 |
| C28 | H41 | 1.080233 |
| C29 | H42 | 1.090704 |
| C29 | H43 | 1.090140 |
| C29 | H44 | 1.086642 |
| C30 | H47 | 1.090247 |
| C30 | H45 | 1.090098 |
| C30 | H46 | 1.086902 |
Solvation input
| CPCM Dielectric | -0.04434899Eh |
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 | -2238.50247656 | Eh |
| Nuclear Repulsion | 3554.93942521 | Eh |
| Electronic Energy | -5793.44190177 | Eh |
| One Electron Energy | -10141.70800604 | Eh |
| Two Electron Energy | 4348.26610426 | Eh |
| Potential Energy | -4469.94474299 | Eh |
| Kinetic Energy | 2231.44226643 | Eh |
| Virial Ratio | 2.00316397 | |
| Dispersion correction | -0.029153227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.32543 | -37.21288 | 4.11255 |
| y | 15.41729 | -12.04768 | 3.36962 |
| z | 19.89036 | -18.64637 | 1.24399 |
| μ [Debye] | 13.87898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50247656 | Eh |
| Final Single Point Energy | -2238.53162979 | |
| CPCM Dielectric | -0.04434899 | Eh |
| Nuclear Repulsion | 3554.93942521 | Eh |
| Dispersion correction | -0.029153227 | Eh |
Report data
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