GENERAL INFO
| Title: | propyrisulfuron_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427949 |
| 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 | 1.700676 |
| S2 | C15 | 1.738488 |
| S2 | N11 | 1.661084 |
| S2 | O3 | 1.447104 |
| S2 | O4 | 1.440085 |
| O5 | C24 | 1.211840 |
| O6 | C29 | 1.424961 |
| O6 | C26 | 1.319658 |
| O7 | C30 | 1.425153 |
| O7 | C27 | 1.319836 |
| N8 | C15 | 1.371831 |
| N8 | C18 | 1.370325 |
| N8 | N9 | 1.324323 |
| N9 | C16 | 1.303246 |
| N10 | C18 | 1.327733 |
| N10 | C22 | 1.325203 |
| N11 | C24 | 1.369970 |
| N11 | H48 | 1.030030 |
| N12 | C25 | 1.378918 |
| N12 | C24 | 1.374275 |
| N12 | H40 | 1.011825 |
| N13 | C26 | 1.329708 |
| N13 | C25 | 1.322258 |
| N14 | C27 | 1.325445 |
| N14 | C25 | 1.319241 |
| C15 | C22 | 1.381815 |
| C16 | C17 | 1.495462 |
| C16 | C20 | 1.423042 |
| C17 | C19 | 1.530794 |
| C17 | H31 | 1.093064 |
| C17 | H32 | 1.091435 |
| C18 | C21 | 1.403772 |
| C19 | C23 | 1.519928 |
| C19 | H33 | 1.093830 |
| C19 | H34 | 1.092988 |
| C20 | C21 | 1.358032 |
| C20 | H35 | 1.081168 |
| C21 | H36 | 1.080830 |
| C23 | H38 | 1.091674 |
| C23 | H39 | 1.091666 |
| C23 | H37 | 1.090728 |
| C26 | C28 | 1.384472 |
| C27 | C28 | 1.390520 |
| C28 | H41 | 1.080219 |
| C29 | H43 | 1.091014 |
| C29 | H44 | 1.090611 |
| C29 | H42 | 1.086818 |
| C30 | H46 | 1.090177 |
| C30 | H47 | 1.090106 |
| C30 | H45 | 1.086949 |
Solvation input
| CPCM Dielectric | -0.04145894Eh |
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 | -2238.49989431 | Eh |
| Nuclear Repulsion | 3455.77555627 | Eh |
| Electronic Energy | -5694.27545058 | Eh |
| One Electron Energy | -9944.38893990 | Eh |
| Two Electron Energy | 4250.11348932 | Eh |
| Potential Energy | -4469.92370569 | Eh |
| Kinetic Energy | 2231.42381138 | Eh |
| Virial Ratio | 2.00317111 | |
| Dispersion correction | -0.025975693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.84975 | 4.22141 | 1.37166 |
| y | 21.47250 | -19.60416 | 1.86834 |
| z | 19.78387 | -20.16572 | -0.38185 |
| μ [Debye] | 5.97077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49989431 | Eh |
| Final Single Point Energy | -2238.52587 | |
| CPCM Dielectric | -0.04145894 | Eh |
| Nuclear Repulsion | 3455.77555627 | Eh |
| Dispersion correction | -0.025975693 | Eh |
Report data
This HTML file
