GENERAL INFO
| Title: | propyrisulfuron_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427937 |
| 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 | 1.701018 |
| S2 | C15 | 1.739775 |
| S2 | N11 | 1.658503 |
| S2 | O3 | 1.447597 |
| S2 | O4 | 1.440143 |
| O5 | C24 | 1.211210 |
| O6 | C29 | 1.425293 |
| O6 | C26 | 1.319396 |
| O7 | C30 | 1.424964 |
| O7 | C27 | 1.319513 |
| N8 | C15 | 1.371267 |
| N8 | C18 | 1.369930 |
| N8 | N9 | 1.324693 |
| N9 | C16 | 1.302773 |
| N10 | C18 | 1.327258 |
| N10 | C22 | 1.325496 |
| N11 | C24 | 1.370513 |
| N11 | H48 | 1.031504 |
| N12 | C25 | 1.379181 |
| N12 | C24 | 1.375155 |
| N12 | H40 | 1.011814 |
| N13 | C26 | 1.329431 |
| N13 | C25 | 1.322236 |
| N14 | C27 | 1.325755 |
| N14 | C25 | 1.319100 |
| C15 | C22 | 1.381248 |
| C16 | C17 | 1.495068 |
| C16 | C20 | 1.423270 |
| C17 | C19 | 1.530681 |
| C17 | H32 | 1.093314 |
| C17 | H31 | 1.091186 |
| C18 | C21 | 1.404161 |
| C19 | C23 | 1.519724 |
| C19 | H34 | 1.093649 |
| C19 | H33 | 1.093066 |
| C20 | C21 | 1.357762 |
| C20 | H35 | 1.081135 |
| C21 | H36 | 1.080608 |
| C23 | H39 | 1.091604 |
| C23 | H38 | 1.091521 |
| C23 | H37 | 1.090610 |
| C26 | C28 | 1.384146 |
| C27 | C28 | 1.390611 |
| C28 | H41 | 1.080206 |
| C29 | H44 | 1.090790 |
| C29 | H42 | 1.090586 |
| C29 | H43 | 1.086701 |
| C30 | H47 | 1.090076 |
| C30 | H46 | 1.090063 |
| C30 | H45 | 1.086890 |
Solvation input
| CPCM Dielectric | -0.04188719Eh |
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 | -2238.49979132 | Eh |
| Nuclear Repulsion | 3446.69915504 | Eh |
| Electronic Energy | -5685.19894636 | Eh |
| One Electron Energy | -9926.19222943 | Eh |
| Two Electron Energy | 4240.99328308 | Eh |
| Potential Energy | -4469.93687786 | Eh |
| Kinetic Energy | 2231.43708654 | Eh |
| Virial Ratio | 2.00316509 | |
| Dispersion correction | -0.026076978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.17271 | 20.13909 | 0.96638 |
| y | 11.34890 | -9.61625 | 1.73266 |
| z | 12.42832 | -12.29555 | 0.13277 |
| μ [Debye] | 5.05403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49979132 | Eh |
| Final Single Point Energy | -2238.5258683 | |
| CPCM Dielectric | -0.04188719 | Eh |
| Nuclear Repulsion | 3446.69915504 | Eh |
| Dispersion correction | -0.026076978 | Eh |
Report data
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