GENERAL INFO
| Title: | propyrisulfuron_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427895 |
| 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 | 1.695511 |
| S2 | C15 | 1.732959 |
| S2 | N11 | 1.656024 |
| S2 | O3 | 1.447557 |
| S2 | O4 | 1.440849 |
| O5 | C24 | 1.209478 |
| O6 | C29 | 1.426350 |
| O6 | C26 | 1.319624 |
| O7 | C30 | 1.425134 |
| O7 | C27 | 1.319416 |
| N8 | C15 | 1.370788 |
| N8 | C18 | 1.367665 |
| N8 | N9 | 1.325832 |
| N9 | C16 | 1.305029 |
| N10 | C22 | 1.329179 |
| N10 | C18 | 1.326156 |
| N11 | C24 | 1.372078 |
| N11 | H48 | 1.032128 |
| N12 | C25 | 1.378373 |
| N12 | C24 | 1.377834 |
| N12 | H40 | 1.011778 |
| N13 | C26 | 1.328979 |
| N13 | C25 | 1.322539 |
| N14 | C27 | 1.325992 |
| N14 | C25 | 1.319886 |
| C15 | C22 | 1.382616 |
| C16 | C17 | 1.496624 |
| C16 | C20 | 1.423645 |
| C17 | C19 | 1.533170 |
| C17 | H32 | 1.092343 |
| C17 | H31 | 1.090935 |
| C18 | C21 | 1.403306 |
| C19 | C23 | 1.520216 |
| C19 | H33 | 1.091964 |
| C19 | H34 | 1.091855 |
| C20 | C21 | 1.359094 |
| C20 | H35 | 1.080770 |
| C21 | H36 | 1.080573 |
| C23 | H39 | 1.091773 |
| C23 | H37 | 1.091241 |
| C23 | H38 | 1.090747 |
| C26 | C28 | 1.384088 |
| C27 | C28 | 1.391031 |
| C28 | H41 | 1.080187 |
| C29 | H44 | 1.091071 |
| C29 | H42 | 1.090681 |
| C29 | H43 | 1.086725 |
| C30 | H45 | 1.090197 |
| C30 | H47 | 1.090011 |
| C30 | H46 | 1.086829 |
Solvation input
| CPCM Dielectric | -0.04411697Eh |
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 | -2238.50021579 | Eh |
| Nuclear Repulsion | 3610.67054802 | Eh |
| Electronic Energy | -5849.17076381 | Eh |
| One Electron Energy | -10252.57919203 | Eh |
| Two Electron Energy | 4403.40842822 | Eh |
| Potential Energy | -4469.94231866 | Eh |
| Kinetic Energy | 2231.44210287 | Eh |
| Virial Ratio | 2.00316303 | |
| Dispersion correction | -0.031329869 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.61760 | -38.94468 | 4.67292 |
| y | 18.36069 | -15.18544 | 3.17525 |
| z | -11.23954 | 9.75300 | -1.48654 |
| μ [Debye] | 14.84901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50021579 | Eh |
| Final Single Point Energy | -2238.53154566 | |
| CPCM Dielectric | -0.04411697 | Eh |
| Nuclear Repulsion | 3610.67054802 | Eh |
| Dispersion correction | -0.031329869 | Eh |
Report data
This HTML file
