GENERAL INFO
| Title: | propyrisulfuron_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427894 |
| 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 | 1.696101 |
| S2 | C15 | 1.731861 |
| S2 | N11 | 1.654869 |
| S2 | O3 | 1.447992 |
| S2 | O4 | 1.441713 |
| O5 | C24 | 1.209554 |
| O6 | C29 | 1.426462 |
| O6 | C26 | 1.319222 |
| O7 | C30 | 1.424391 |
| O7 | C27 | 1.319480 |
| N8 | C15 | 1.370827 |
| N8 | C18 | 1.367450 |
| N8 | N9 | 1.325911 |
| N9 | C16 | 1.304914 |
| N10 | C22 | 1.329280 |
| N10 | C18 | 1.326106 |
| N11 | C24 | 1.371843 |
| N11 | H48 | 1.032014 |
| N12 | C25 | 1.378424 |
| N12 | C24 | 1.377933 |
| N12 | H40 | 1.011715 |
| N13 | C26 | 1.329053 |
| N13 | C25 | 1.322344 |
| N14 | C27 | 1.325958 |
| N14 | C25 | 1.320045 |
| C15 | C22 | 1.382373 |
| C16 | C17 | 1.496413 |
| C16 | C20 | 1.423722 |
| C17 | C19 | 1.533198 |
| C17 | H32 | 1.092483 |
| C17 | H31 | 1.090913 |
| C18 | C21 | 1.403505 |
| C19 | C23 | 1.520238 |
| C19 | H34 | 1.092004 |
| C19 | H33 | 1.091915 |
| C20 | C21 | 1.359042 |
| C20 | H35 | 1.080742 |
| C21 | H36 | 1.080537 |
| C23 | H39 | 1.091817 |
| C23 | H37 | 1.091172 |
| C23 | H38 | 1.090767 |
| C26 | C28 | 1.384197 |
| C27 | C28 | 1.390769 |
| C28 | H41 | 1.080183 |
| C29 | H44 | 1.091025 |
| C29 | H42 | 1.090593 |
| C29 | H43 | 1.086603 |
| C30 | H47 | 1.090189 |
| C30 | H46 | 1.090035 |
| C30 | H45 | 1.086857 |
Solvation input
| CPCM Dielectric | -0.04410024Eh |
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 | -2238.49998929 | Eh |
| Nuclear Repulsion | 3611.49133523 | Eh |
| Electronic Energy | -5849.99132452 | Eh |
| One Electron Energy | -10254.18489391 | Eh |
| Two Electron Energy | 4404.19356939 | Eh |
| Potential Energy | -4469.94417051 | Eh |
| Kinetic Energy | 2231.44418123 | Eh |
| Virial Ratio | 2.00316199 | |
| Dispersion correction | -0.031400713 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.57957 | -38.91101 | 4.66856 |
| y | 18.67037 | -15.48390 | 3.18647 |
| z | -11.18806 | 9.63854 | -1.54952 |
| μ [Debye] | 14.89720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49998929 | Eh |
| Final Single Point Energy | -2238.53139 | |
| CPCM Dielectric | -0.04410024 | Eh |
| Nuclear Repulsion | 3611.49133523 | Eh |
| Dispersion correction | -0.031400713 | Eh |
Report data
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